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

C12H16ClNO2 — CID 18803655

IUPAC3-chloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(2)6-7-14-11-9(12(15)16)4-3-5-10(11)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDJZBBKPNQQZWDV-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.50
Rot. Bonds5

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

3-chloro-2-(3-methylbutylamino)benzoic acid (PubChem CID 18803655) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-2-(3-methylbutylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3-methylbutylamino)benzoic acid
PubChem CID18803655
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-2-(3-methylbutylamino)benzoic acid
SMILESCC(C)CCNc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(2)6-7-14-11-9(12(15)16)4-3-5-10(11)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDJZBBKPNQQZWDV-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

3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
N-(2,6-dichlorophenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195704
3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
3-chloro-2-[(2-chlorophenyl)sulfonylamino]benzoic acid
CID 45314134
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methylbutylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(3-methylbutylamino)benzoic acid (CID 18803655) is 3-chloro-2-(3-methylbutylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(3-methylbutylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(3-methylbutylamino)benzoic acid is CC(C)CCNc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-(3-methylbutylamino)benzoic acid?
The InChIKey is DJZBBKPNQQZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)6-7-14-11-9(12(15)16)4-3-5-10(11)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-2-(3-methylbutylamino)benzoic acid?
3-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 3-chloro-2-(3-methylbutylamino)benzoic acid is sourced from PubChem (CID 18803655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).