3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid

C18H21NO2 — CID 63074046

IUPAC3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(CN(C)C(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H21NO2/c1-14-7-6-8-15(11-14)13-19(2)17(12-18(20)21)16-9-4-3-5-10-16/h3-11,17H,12-13H2,1-2H3,(H,20,21)
InChIKeyQAZIYONSFBQHFA-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.64
Rot. Bonds6

About 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid

3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 63074046) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID63074046
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(CN(C)C(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H21NO2/c1-14-7-6-8-15(11-14)13-19(2)17(12-18(20)21)16-9-4-3-5-10-16/h3-11,17H,12-13H2,1-2H3,(H,20,21)
InChIKeyQAZIYONSFBQHFA-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-(3-methylphenyl)acetamide
CID 41453338
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
3-[methyl(2-methylsulfonylethyl)amino]-3-phenylpropanoic acid
CID 79859062
N-[(3-methylphenyl)methyl]-2-phenyl-N-propan-2-ylpropanamide
CID 50979991
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-methyl-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 81069552
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759
3-methoxy-4-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 103158759
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81066467

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid (CID 63074046) is 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid is Cc1cccc(CN(C)C(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is QAZIYONSFBQHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-7-6-8-15(11-14)13-19(2)17(12-18(20)21)16-9-4-3-5-10-16/h3-11,17H,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid?
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 63074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).