N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide

C12H19N3O — CID 171226174

IUPACN-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](N)CCCN)cc1
InChIInChI=1S/C12H19N3O/c1-9(16)15-11-6-4-10(5-7-11)12(14)3-2-8-13/h4-7,12H,2-3,8,13-14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyDILBNDSGWCKAKR-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.38
Rot. Bonds5

About N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide

N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide (PubChem CID 171226174) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
PubChem CID171226174
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H](N)CCCN)cc1
InChIInChI=1S/C12H19N3O/c1-9(16)15-11-6-4-10(5-7-11)12(14)3-2-8-13/h4-7,12H,2-3,8,13-14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyDILBNDSGWCKAKR-LBPRGKRZSA-N
XLogP1.38
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride
CID 171226181
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
N-[4-(1-amino-2-fluoroethyl)phenyl]acetamide
CID 130059747
1-[4-(methylamino)phenyl]butane-1,4-diamine
CID 66819791
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
N-[3-[(1S)-1,2-diaminoethyl]phenyl]acetamide
CID 66516552
N-[4-[(1R)-1-amino-2,2-dimethylpropyl]phenyl]acetamide
CID 131465093
N-(4-acetamidophenyl)-4-amino-2-methylbutanamide
CID 80542104
N-[4-(2-amino-2-phenylethyl)phenyl]acetamide
CID 62719671
N-[4-[(1S)-1-amino-2,2-dimethylpropyl]phenyl]acetamide;hydrochloride
CID 171241846
(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride
CID 171222428

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide (CID 171226174) is N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H](N)CCCN)cc1.
What is the InChIKey of N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide?
The InChIKey is DILBNDSGWCKAKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(16)15-11-6-4-10(5-7-11)12(14)3-2-8-13/h4-7,12H,2-3,8,13-14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide?
N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide has a molecular weight of 221.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide is sourced from PubChem (CID 171226174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).