4-chloro-2-(5-methylhexylamino)benzoic acid

C14H20ClNO2 — CID 113287884

IUPAC4-chloro-2-(5-methylhexylamino)benzoic acid
SMILESCC(C)CCCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-3-4-8-16-13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyFLJRQZPZZWNUHE-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.28
Rot. Bonds7

About 4-chloro-2-(5-methylhexylamino)benzoic acid

4-chloro-2-(5-methylhexylamino)benzoic acid (PubChem CID 113287884) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-chloro-2-(5-methylhexylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(5-methylhexylamino)benzoic acid
PubChem CID113287884
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-chloro-2-(5-methylhexylamino)benzoic acid
SMILESCC(C)CCCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-3-4-8-16-13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyFLJRQZPZZWNUHE-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 55180982
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
2,4-dichloro-N-(4-methylpentyl)aniline
CID 83155981
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-methylhexylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(5-methylhexylamino)benzoic acid (CID 113287884) is 4-chloro-2-(5-methylhexylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(5-methylhexylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(5-methylhexylamino)benzoic acid is CC(C)CCCCNc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(5-methylhexylamino)benzoic acid?
The InChIKey is FLJRQZPZZWNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)5-3-4-8-16-13-9-11(15)6-7-12(13)14(17)18/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-2-(5-methylhexylamino)benzoic acid?
4-chloro-2-(5-methylhexylamino)benzoic acid has a molecular weight of 269.77 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-methylhexylamino)benzoic acid is sourced from PubChem (CID 113287884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).