4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid

C18H21NO3 — CID 122035871

IUPAC4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
SMILESCOc1ccccc1-c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-22-17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-19-12-4-7-18(20)21/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,20,21)
InChIKeyIFNWBLVAMXNZKQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds8

About 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid

4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid (PubChem CID 122035871) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
PubChem CID122035871
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
SMILESCOc1ccccc1-c1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO3/c1-22-17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-19-12-4-7-18(20)21/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,20,21)
InChIKeyIFNWBLVAMXNZKQ-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
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-[[4-(2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 54911552
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
N-[[4-(2-methoxyphenyl)phenyl]methyl]propanamide
CID 66848573
4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid
CID 155464137
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
3-[[[4-(2-methoxyphenyl)phenyl]methylamino]methyl]-1,2-oxazole-4-carboxylic acid
CID 166396444
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[[4-(2-methoxyphenyl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
CID 119138820
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
CID 10930604
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid (CID 122035871) is 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid is COc1ccccc1-c1ccc(CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid?
The InChIKey is IFNWBLVAMXNZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-22-17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-19-12-4-7-18(20)21/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,20,21).
What are the key properties of 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid?
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 122035871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).