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

C14H22N2O — CID 81360998

IUPAC4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
SMILESCNCCCC(=O)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H22N2O/c1-11-6-4-7-13(10-11)12(2)16-14(17)8-5-9-15-3/h4,6-7,10,12,15H,5,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyQXFSGYQEGGFGPR-LBPRGKRZSA-N
MW234.34 g/mol
LogP2.17
Rot. Bonds6

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

4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide (PubChem CID 81360998) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
PubChem CID81360998
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
SMILESCNCCCC(=O)N[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H22N2O/c1-11-6-4-7-13(10-11)12(2)16-14(17)8-5-9-15-3/h4,6-7,10,12,15H,5,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyQXFSGYQEGGFGPR-LBPRGKRZSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.17
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

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
4-amino-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide
CID 81360738
3-amino-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81360634
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
N-[1-(3-ethoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 119745540
4-amino-N-[(1R)-1-(3-methylphenyl)ethyl]pentanamide
CID 81361161
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 81364091

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide?
The IUPAC name of 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide (CID 81360998) is 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide is CNCCCC(=O)N[C@@H](C)c1cccc(C)c1.
What is the InChIKey of 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide?
The InChIKey is QXFSGYQEGGFGPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O/c1-11-6-4-7-13(10-11)12(2)16-14(17)8-5-9-15-3/h4,6-7,10,12,15H,5,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide?
4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide has a molecular weight of 234.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[(1S)-1-(3-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 81360998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).