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176982-58-4 | Carbamic acid, [(1S)-1-methyl-3-[(phenylmethyl)amino]propyl]-, 1,1-dimethylethyl ester (9CI)
CAS No: 176982-58-4 Catalog No: AG00251E MDL No:
Product Description
Catalog Number:
AG00251E
Chemical Name:
Carbamic acid, [(1S)-1-methyl-3-[(phenylmethyl)amino]propyl]-, 1,1-dimethylethyl ester (9CI)
CAS Number:
176982-58-4
Molecular Formula:
C16H26N2O2
Molecular Weight:
278.3898
IUPAC Name:
tert-butyl N-[4-(benzylamino)butan-2-yl]carbamate
InChI:
InChI=1S/C16H26N2O2/c1-13(18-15(19)20-16(2,3)4)10-11-17-12-14-8-6-5-7-9-14/h5-9,13,17H,10-12H2,1-4H3,(H,18,19)
InChI Key:
CCZUYJZXWSXNJJ-UHFFFAOYSA-N
SMILES:
C[C@H](NC(=O)OC(C)(C)C)CCNCc1ccccc1
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.199g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
278.396g/mol
Monoisotopic Mass:
278.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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