3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid

C18H21NO2 — CID 43789140

IUPAC3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(c1ccccc1)C(C)C
InChIInChI=1S/C18H21NO2/c1-12(2)17(14-7-5-4-6-8-14)19-16-10-9-15(18(20)21)11-13(16)3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyXQYDXQYAIIWIKT-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.50
Rot. Bonds5

About 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid

3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid (PubChem CID 43789140) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
PubChem CID43789140
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(c1ccccc1)C(C)C
InChIInChI=1S/C18H21NO2/c1-12(2)17(14-7-5-4-6-8-14)19-16-10-9-15(18(20)21)11-13(16)3/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyXQYDXQYAIIWIKT-UHFFFAOYSA-N
XLogP4.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
2,4-dimethyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43755773
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789397
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
CID 43736124
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid (CID 43789140) is 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(c1ccccc1)C(C)C.
What is the InChIKey of 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The InChIKey is XQYDXQYAIIWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(2)17(14-7-5-4-6-8-14)19-16-10-9-15(18(20)21)11-13(16)3/h4-12,17,19H,1-3H3,(H,20,21).
What are the key properties of 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid is sourced from PubChem (CID 43789140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).