3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid

C18H21NO2 — CID 43322308

IUPAC3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
SMILESCc1ccc(C)c(C(NCCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H21NO2/c1-13-8-9-14(2)16(12-13)18(19-11-10-17(20)21)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11H2,1-2H3,(H,20,21)
InChIKeySDONGRBXBIHECL-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.46
Rot. Bonds6

About 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid

3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid (PubChem CID 43322308) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
PubChem CID43322308
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
SMILESCc1ccc(C)c(C(NCCC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H21NO2/c1-13-8-9-14(2)16(12-13)18(19-11-10-17(20)21)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11H2,1-2H3,(H,20,21)
InChIKeySDONGRBXBIHECL-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]ethanol
CID 43151186
4-[[(2-methylphenyl)-phenylmethyl]amino]butanoic acid
CID 79481040
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
(2R)-N-[(S)-(2,5-dimethylphenyl)-phenylmethyl]-2-phenoxybutanamide
CID 7366385
3-(1-phenylethylamino)propanoic acid
CID 2826777
1-(2,5-dimethylphenyl)-1-phenylbutan-2-one
CID 79307352
1-(2,5-dimethylphenyl)-N-(2-methylpropoxy)-1-phenylmethanamine
CID 82710589
N-[(3-chlorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496153
3-[(2-methyl-1-phenylpropyl)amino]propanoic acid
CID 43234771
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
CID 84817498

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid?
The IUPAC name of 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid (CID 43322308) is 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid is Cc1ccc(C)c(C(NCCC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid?
The InChIKey is SDONGRBXBIHECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-8-9-14(2)16(12-13)18(19-11-10-17(20)21)15-6-4-3-5-7-15/h3-9,12,18-19H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid?
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid is sourced from PubChem (CID 43322308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).