N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide

C13H19ClN2O — CID 81372625

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(11-5-3-6-12(14)9-11)16-13(17)7-4-8-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyFGLRTFWFOHSCTO-JTQLQIEISA-N
MW254.76 g/mol
LogP2.52
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide (PubChem CID 81372625) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
PubChem CID81372625
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)N[C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-10(11-5-3-6-12(14)9-11)16-13(17)7-4-8-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyFGLRTFWFOHSCTO-JTQLQIEISA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360998
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
N-[1-(3-ethoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 119745540
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119
6-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-methylhexanamide
CID 81371649
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
CID 94090708
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide (CID 81372625) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide is CNCCCC(=O)N[C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide?
The InChIKey is FGLRTFWFOHSCTO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10(11-5-3-6-12(14)9-11)16-13(17)7-4-8-15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide has a molecular weight of 254.76 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 81372625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).