3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid

C13H19ClN2O2 — CID 63087477

IUPAC3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
SMILESCC(CCN(C)C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(6-7-16(2)3)15-12-5-4-10(13(17)18)8-11(12)14/h4-5,8-9,15H,6-7H2,1-3H3,(H,17,18)
InChIKeyPPWQAXNMWBTKPJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.79
Rot. Bonds6

About 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid

3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid (PubChem CID 63087477) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
PubChem CID63087477
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
SMILESCC(CCN(C)C)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(6-7-16(2)3)15-12-5-4-10(13(17)18)8-11(12)14/h4-5,8-9,15H,6-7H2,1-3H3,(H,17,18)
InChIKeyPPWQAXNMWBTKPJ-UHFFFAOYSA-N
XLogP2.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid
CID 54968190
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-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-amino-4-[4-(dimethylamino)butan-2-ylamino]-N,N-dimethylbenzamide
CID 82992217
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 63293665
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid (CID 63087477) is 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid is CC(CCN(C)C)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
The InChIKey is PPWQAXNMWBTKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(6-7-16(2)3)15-12-5-4-10(13(17)18)8-11(12)14/h4-5,8-9,15H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid?
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid has a molecular weight of 270.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid is sourced from PubChem (CID 63087477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).