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

C18H21NO2 — CID 43789397

IUPAC2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCc1c(NC(c2ccccc2)C(C)C)cccc1C(=O)O
InChIInChI=1S/C18H21NO2/c1-12(2)17(14-8-5-4-6-9-14)19-16-11-7-10-15(13(16)3)18(20)21/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyDVBABXGMEXFTPW-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.50
Rot. Bonds5

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

2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid (PubChem CID 43789397) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
PubChem CID43789397
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCc1c(NC(c2ccccc2)C(C)C)cccc1C(=O)O
InChIInChI=1S/C18H21NO2/c1-12(2)17(14-8-5-4-6-9-14)19-16-11-7-10-15(13(16)3)18(20)21/h4-12,17,19H,1-3H3,(H,20,21)
InChIKeyDVBABXGMEXFTPW-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

2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
CID 43737282
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534463
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
CID 60782030
2-methyl-N-(2-methyl-1-phenylpropyl)pyridin-3-amine
CID 79042084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid (CID 43789397) is 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid is Cc1c(NC(c2ccccc2)C(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The InChIKey is DVBABXGMEXFTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(2)17(14-8-5-4-6-9-14)19-16-11-7-10-15(13(16)3)18(20)21/h4-12,17,19H,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
2-methyl-3-[(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 2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid is sourced from PubChem (CID 43789397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).