2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid

C17H26ClNO2 — CID 107870293

IUPAC2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H26ClNO2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(18)5-6-15(16)17(20)21/h5-6,11-13H,7-10H2,1-4H3,(H,20,21)
InChIKeyPGTZUNMQTIFONT-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.94
Rot. Bonds8

About 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid

2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid (PubChem CID 107870293) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
PubChem CID107870293
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H26ClNO2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(18)5-6-15(16)17(20)21/h5-6,11-13H,7-10H2,1-4H3,(H,20,21)
InChIKeyPGTZUNMQTIFONT-UHFFFAOYSA-N
XLogP4.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic 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

4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
CID 22621087
4-chloro-2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 114845031
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 63083019
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
CID 107399503

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid (CID 107870293) is 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid is CC(C)CCN(CCC(C)C)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid?
The InChIKey is PGTZUNMQTIFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-12(2)7-9-19(10-8-13(3)4)16-11-14(18)5-6-15(16)17(20)21/h5-6,11-13H,7-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid?
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid has a molecular weight of 311.85 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid is sourced from PubChem (CID 107870293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).