2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid

C20H25NO2 — CID 122127079

IUPAC2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
SMILESCc1ccc(-c2cccc(CNCCC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C20H25NO2/c1-15-7-9-17(10-8-15)18-6-4-5-16(13-18)14-21-12-11-20(2,3)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyGFMOUHVAPYIKQX-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.25
Rot. Bonds7

About 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid

2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid (PubChem CID 122127079) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
PubChem CID122127079
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
SMILESCc1ccc(-c2cccc(CNCCC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C20H25NO2/c1-15-7-9-17(10-8-15)18-6-4-5-16(13-18)14-21-12-11-20(2,3)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyGFMOUHVAPYIKQX-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.25
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

4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127294
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126812
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
4-[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126863
4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126922
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
2-[[2-[3-(4-chlorophenyl)phenyl]acetyl]amino]-2-methylpropanoic acid
CID 134589022

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid (CID 122127079) is 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid is Cc1ccc(-c2cccc(CNCCC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid?
The InChIKey is GFMOUHVAPYIKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15-7-9-17(10-8-15)18-6-4-5-16(13-18)14-21-12-11-20(2,3)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23).
What are the key properties of 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid?
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid has a molecular weight of 311.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 122127079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).