3-chloro-4-(hexan-2-ylamino)benzoic acid

C13H18ClNO2 — CID 55223457

IUPAC3-chloro-4-(hexan-2-ylamino)benzoic acid
SMILESCCCCC(C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-9(2)15-12-7-6-10(13(16)17)8-11(12)14/h6-9,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyBSGCRCJGSNYYMM-UHFFFAOYSA-N
MW255.74 g/mol
LogP4.03
Rot. Bonds6

About 3-chloro-4-(hexan-2-ylamino)benzoic acid

3-chloro-4-(hexan-2-ylamino)benzoic acid (PubChem CID 55223457) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-chloro-4-(hexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(hexan-2-ylamino)benzoic acid
PubChem CID55223457
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-chloro-4-(hexan-2-ylamino)benzoic acid
SMILESCCCCC(C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-9(2)15-12-7-6-10(13(16)17)8-11(12)14/h6-9,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyBSGCRCJGSNYYMM-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hexan-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(hexan-2-ylamino)benzoic acid (CID 55223457) is 3-chloro-4-(hexan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(hexan-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(hexan-2-ylamino)benzoic acid is CCCCC(C)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(hexan-2-ylamino)benzoic acid?
The InChIKey is BSGCRCJGSNYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-5-9(2)15-12-7-6-10(13(16)17)8-11(12)14/h6-9,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-4-(hexan-2-ylamino)benzoic acid?
3-chloro-4-(hexan-2-ylamino)benzoic acid has a molecular weight of 255.74 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hexan-2-ylamino)benzoic acid is sourced from PubChem (CID 55223457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).