2-[butyl(methyl)amino]-4-methylbenzoic acid

C13H19NO2 — CID 62701140

IUPAC2-[butyl(methyl)amino]-4-methylbenzoic acid
SMILESCCCCN(C)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyRPFDLQRCVQSZLM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.93
Rot. Bonds5

About 2-[butyl(methyl)amino]-4-methylbenzoic acid

2-[butyl(methyl)amino]-4-methylbenzoic acid (PubChem CID 62701140) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-4-methylbenzoic acid
PubChem CID62701140
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[butyl(methyl)amino]-4-methylbenzoic acid
SMILESCCCCN(C)c1cc(C)ccc1C(=O)O
InChIInChI=1S/C13H19NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyRPFDLQRCVQSZLM-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[butyl(methyl)amino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
4-methyl-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 62701484
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337
2-[bis(2-methoxyethyl)amino]-4-methylbenzoic acid
CID 62701013
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[butyl(methyl)amino]-4-methylbenzoic acid (CID 62701140) is 2-[butyl(methyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-4-methylbenzoic acid is CCCCN(C)c1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[butyl(methyl)amino]-4-methylbenzoic acid?
The InChIKey is RPFDLQRCVQSZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[butyl(methyl)amino]-4-methylbenzoic acid?
2-[butyl(methyl)amino]-4-methylbenzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 62701140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).