3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride

C13H21ClN2O2 — CID 67782108

IUPAC3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride
SMILESCCCCNc1cccc(C(=O)O)c1N(C)C.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-4-5-9-14-11-8-6-7-10(13(16)17)12(11)15(2)3;/h6-8,14H,4-5,9H2,1-3H3,(H,16,17);1H
InChIKeyATVCMVSUVCONGM-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.08
Rot. Bonds6

About 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride

3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride (PubChem CID 67782108) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride
PubChem CID67782108
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride
SMILESCCCCNc1cccc(C(=O)O)c1N(C)C.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-4-5-9-14-11-8-6-7-10(13(16)17)12(11)15(2)3;/h6-8,14H,4-5,9H2,1-3H3,(H,16,17);1H
InChIKeyATVCMVSUVCONGM-UHFFFAOYSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-2-(dimethylamino)phenol
CID 54044489
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
2-(tetradecylamino)benzoic acid
CID 15090293
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667
2-(octadec-9-enylamino)benzoic acid
CID 54408716
2-(butylamino)-5-methylbenzoic acid
CID 18802498
1-N-butyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726650
2,3-bis(dimethylamino)benzoic acid
CID 19707647
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
tert-butyl 3-(butylamino)-2-methylbenzoate
CID 151374711
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 115545898

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride?
The IUPAC name of 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride (CID 67782108) is 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride?
The canonical SMILES for 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride is CCCCNc1cccc(C(=O)O)c1N(C)C.Cl.
What is the InChIKey of 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride?
The InChIKey is ATVCMVSUVCONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c1-4-5-9-14-11-8-6-7-10(13(16)17)12(11)15(2)3;/h6-8,14H,4-5,9H2,1-3H3,(H,16,17);1H.
What are the key properties of 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride?
3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-(dimethylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 67782108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).