N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride

C12H19ClN2O — CID 171226181

IUPACN-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride
SMILESCCC[C@H](N)c1ccc(NC(C)=O)cc1.Cl
InChIInChI=1S/C12H18N2O.ClH/c1-3-4-12(13)10-5-7-11(8-6-10)14-9(2)15;/h5-8,12H,3-4,13H2,1-2H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyIJKCLTCEVOVULF-YDALLXLXSA-N
MW242.75 g/mol
LogP2.87
Rot. Bonds4

About N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride

N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride (PubChem CID 171226181) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride
PubChem CID171226181
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride
SMILESCCC[C@H](N)c1ccc(NC(C)=O)cc1.Cl
InChIInChI=1S/C12H18N2O.ClH/c1-3-4-12(13)10-5-7-11(8-6-10)14-9(2)15;/h5-8,12H,3-4,13H2,1-2H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyIJKCLTCEVOVULF-YDALLXLXSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
CID 171226174
N-[4-(1-amino-2-fluoroethyl)phenyl]acetamide
CID 130059747
ethyl 5-(4-acetamidophenyl)-5-aminopentanoate
CID 82367101
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
N-[4-[(1R)-1-amino-2-methylbutyl]phenyl]acetamide;hydrochloride
CID 171206638
N-[4-[(1S)-1-amino-2,2-dimethylpropyl]phenyl]acetamide;hydrochloride
CID 171241846
N-[4-(pentan-2-ylamino)phenyl]acetamide
CID 43190900
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
4-[(1S)-1-aminobutyl]aniline;dihydrochloride
CID 53484663
(1R)-1-(4-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171200402
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride (CID 171226181) is N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride is CCC[C@H](N)c1ccc(NC(C)=O)cc1.Cl.
What is the InChIKey of N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride?
The InChIKey is IJKCLTCEVOVULF-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18N2O.ClH/c1-3-4-12(13)10-5-7-11(8-6-10)14-9(2)15;/h5-8,12H,3-4,13H2,1-2H3,(H,14,15);1H/t12-;/m0./s1.
What are the key properties of N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride?
N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride has a molecular weight of 242.75 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-aminobutyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 171226181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).