4-chloro-2-(3-methylbutylamino)benzoic acid

C12H16ClNO2 — CID 63510016

IUPAC4-chloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyQHRFAXHHEIWCKE-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.50
Rot. Bonds5

About 4-chloro-2-(3-methylbutylamino)benzoic acid

4-chloro-2-(3-methylbutylamino)benzoic acid (PubChem CID 63510016) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-methylbutylamino)benzoic acid
PubChem CID63510016
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-chloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyQHRFAXHHEIWCKE-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
2-(2-carboxypentylamino)-4-chlorobenzoic acid
CID 21251990
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941
sodium 2-(2-carboxy-5-chloroanilino)acetate
CID 66684909

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylbutylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(3-methylbutylamino)benzoic acid (CID 63510016) is 4-chloro-2-(3-methylbutylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-methylbutylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-methylbutylamino)benzoic acid is CC(C)CCNc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(3-methylbutylamino)benzoic acid?
The InChIKey is QHRFAXHHEIWCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2-(3-methylbutylamino)benzoic acid?
4-chloro-2-(3-methylbutylamino)benzoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbutylamino)benzoic acid is sourced from PubChem (CID 63510016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).