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16680-84-5 | 1,4-Butanediamine, N1,N4-bis(1-methylethyl)-, hydrochloride (1:2)
CAS No: 16680-84-5 Catalog No: AG001WYC MDL No:
Product Description
Catalog Number:
AG001WYC
Chemical Name:
1,4-Butanediamine, N1,N4-bis(1-methylethyl)-, hydrochloride (1:2)
CAS Number:
16680-84-5
Molecular Formula:
C10H26Cl2N2
Molecular Weight:
245.2328
IUPAC Name:
N,N'-di(propan-2-yl)butane-1,4-diamine
InChI:
InChI=1S/C10H24N2/c1-9(2)11-7-5-6-8-12-10(3)4/h9-12H,5-8H2,1-4H3
InChI Key:
PFCQQCMITOUWRV-UHFFFAOYSA-N
SMILES:
CC(NCCCCNC(C)C)C.Cl.Cl
Properties
Complexity:
77.8
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.194g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
172.316g/mol
Monoisotopic Mass:
172.194g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
24.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Structure-activity studies leading to ethambutol, a new type of antituberculous compound. | Annals of the New York Academy of Sciences 19660420 |
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