4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid

C18H21NO2 — CID 79481040

IUPAC4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
SMILESCc1ccccc1C(NCCCC(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-14-8-5-6-11-16(14)18(15-9-3-2-4-10-15)19-13-7-12-17(20)21/h2-6,8-11,18-19H,7,12-13H2,1H3,(H,20,21)
InChIKeyBXWLPIIGASGQRY-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.54
Rot. Bonds7

About 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid

4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid (PubChem CID 79481040) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
PubChem CID79481040
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
SMILESCc1ccccc1C(NCCCC(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-14-8-5-6-11-16(14)18(15-9-3-2-4-10-15)19-13-7-12-17(20)21/h2-6,8-11,18-19H,7,12-13H2,1H3,(H,20,21)
InChIKeyBXWLPIIGASGQRY-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.54
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

3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
N-methyl-2-[[(2-methylphenyl)-phenylmethyl]amino]acetamide
CID 78913864
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
2-hydroxy-3-[[(2-methylphenyl)-phenylmethyl]amino]propanamide
CID 106171878
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171
4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
1-methoxy-4-[[(2-methylphenyl)-phenylmethyl]amino]butan-2-ol
CID 110011394
[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 870913
1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
CID 100748642
2-methyl-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 100583680
2-(2-methylphenyl)hexanedioic acid
CID 135381848

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid?
The IUPAC name of 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid (CID 79481040) is 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid is Cc1ccccc1C(NCCCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid?
The InChIKey is BXWLPIIGASGQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-8-5-6-11-16(14)18(15-9-3-2-4-10-15)19-13-7-12-17(20)21/h2-6,8-11,18-19H,7,12-13H2,1H3,(H,20,21).
What are the key properties of 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid?
4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid is sourced from PubChem (CID 79481040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).