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1220904-21-1 | Benzoic acid, 4-(2-amino-1-methylethyl)-, methyl ester, hydrochloride (1:1)
CAS No: 1220904-21-1 Catalog No: AG0016QE MDL No:
Product Description
Catalog Number:
AG0016QE
Chemical Name:
Benzoic acid, 4-(2-amino-1-methylethyl)-, methyl ester, hydrochloride (1:1)
CAS Number:
1220904-21-1
Molecular Formula:
C11H16ClNO2
Molecular Weight:
229.7032
IUPAC Name:
methyl 4-(1-aminopropan-2-yl)benzoate;hydrochloride
InChI:
InChI=1S/C11H15NO2.ClH/c1-8(7-12)9-3-5-10(6-4-9)11(13)14-2;/h3-6,8H,7,12H2,1-2H3;1H
InChI Key:
XJMUTFACUDUBOK-UHFFFAOYSA-N
SMILES:
NCC(c1ccc(cc1)C(=O)OC)C.Cl
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
229.704g/mol
Monoisotopic Mass:
229.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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