2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid

C15H21NO2 — CID 62703034

IUPAC2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N(CC(C)C)C2CC2)c1
InChIInChI=1S/C15H21NO2/c1-10(2)9-16(12-5-6-12)14-8-11(3)4-7-13(14)15(17)18/h4,7-8,10,12H,5-6,9H2,1-3H3,(H,17,18)
InChIKeyDSBKYFBESNSKDE-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds5

About 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid

2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid (PubChem CID 62703034) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid
PubChem CID62703034
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N(CC(C)C)C2CC2)c1
InChIInChI=1S/C15H21NO2/c1-10(2)9-16(12-5-6-12)14-8-11(3)4-7-13(14)15(17)18/h4,7-8,10,12H,5-6,9H2,1-3H3,(H,17,18)
InChIKeyDSBKYFBESNSKDE-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Enfenamic Acid
CID 31635
N-acetylanthranilic acid
CID 6971
4-Methylanthranilic acid
CID 75316
2-((4-(Dimethylamino)phenyl)diazenyl)benzoic acid
CID 10303
2-(Methylamino)benzoic acid
CID 67069
3-(Dimethylamino)benzoic acid
CID 66837
2-(Dimethylamino)benzoic acid
CID 69118
Benzoic acid, 2-((acetylmethyl)amino)-
CID 793024
N-(3-Methylphenyl)anthranilic acid
CID 85472
Benzoic acid, 2-(ethylamino)-
CID 66642
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721
2-((Phenylmethyl)amino)benzoic acid
CID 81095

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid (CID 62703034) is 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(N(CC(C)C)C2CC2)c1.
What is the InChIKey of 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid?
The InChIKey is DSBKYFBESNSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)9-16(12-5-6-12)14-8-11(3)4-7-13(14)15(17)18/h4,7-8,10,12H,5-6,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid?
2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methylpropyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 62703034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).