4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid

C19H23NO3 — CID 122035882

IUPAC4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNCCCC(=O)O
InChIInChI=1S/C19H23NO3/c1-14-6-3-4-7-17(14)15-9-10-18(23-2)16(12-15)13-20-11-5-8-19(21)22/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,21,22)
InChIKeyXCTKDQAJTDHMPC-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.63
Rot. Bonds8

About 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid

4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid (PubChem CID 122035882) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
PubChem CID122035882
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNCCCC(=O)O
InChIInChI=1S/C19H23NO3/c1-14-6-3-4-7-17(14)15-9-10-18(23-2)16(12-15)13-20-11-5-8-19(21)22/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,21,22)
InChIKeyXCTKDQAJTDHMPC-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]ethanamine
CID 54912220
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073380
(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
CID 122124270
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
N-[[5-(3,4-dimethylphenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63424666
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid (CID 122035882) is 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid is COc1ccc(-c2ccccc2C)cc1CNCCCC(=O)O.
What is the InChIKey of 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid?
The InChIKey is XCTKDQAJTDHMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14-6-3-4-7-17(14)15-9-10-18(23-2)16(12-15)13-20-11-5-8-19(21)22/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid?
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 122035882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).