(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide

C14H22N2O — CID 71258043

IUPAC(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide
SMILESCCCCNC(=O)C[C@H](N)c1ccccc1C
InChIInChI=1S/C14H22N2O/c1-3-4-9-16-14(17)10-13(15)12-8-6-5-7-11(12)2/h5-8,13H,3-4,9-10,15H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCFDOWYYUBVTWTG-ZDUSSCGKSA-N
MW234.34 g/mol
LogP2.30
Rot. Bonds6

About (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide

(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide (PubChem CID 71258043) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide
PubChem CID71258043
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide
SMILESCCCCNC(=O)C[C@H](N)c1ccccc1C
InChIInChI=1S/C14H22N2O/c1-3-4-9-16-14(17)10-13(15)12-8-6-5-7-11(12)2/h5-8,13H,3-4,9-10,15H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyCFDOWYYUBVTWTG-ZDUSSCGKSA-N
XLogP2.30
TPSA55.12 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 ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide?
The IUPAC name of (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide (CID 71258043) is (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide is CCCCNC(=O)C[C@H](N)c1ccccc1C.
What is the InChIKey of (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide?
The InChIKey is CFDOWYYUBVTWTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-4-9-16-14(17)10-13(15)12-8-6-5-7-11(12)2/h5-8,13H,3-4,9-10,15H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide?
(3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide has a molecular weight of 234.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-butyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 71258043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).