3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride

C13H23ClN2O3 — CID 23617057

IUPAC3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
SMILESCC(C)CNCCO.Cl.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C6H15NO.ClH/c8-6-3-1-2-5(4-6)7(9)10;1-6(2)5-7-3-4-8;/h1-4H,8H2,(H,9,10);6-8H,3-5H2,1-2H3;1H
InChIKeyFFNIITUMYBOLAX-UHFFFAOYSA-N
MW290.79 g/mol
LogP1.61
Rot. Bonds5

About 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride

3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride (PubChem CID 23617057) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
PubChem CID23617057
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
SMILESCC(C)CNCCO.Cl.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C6H15NO.ClH/c8-6-3-1-2-5(4-6)7(9)10;1-6(2)5-7-3-4-8;/h1-4H,8H2,(H,9,10);6-8H,3-5H2,1-2H3;1H
InChIKeyFFNIITUMYBOLAX-UHFFFAOYSA-N
XLogP1.61
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;azane
CID 159954068
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
bis(3-aminobenzoate);bis(2-(2-hydroxyethylamino)ethanol);manganese(2+)
CID 139088008
3-aminobenzoic acid;prop-1-yne
CID 88718779
3-aminobenzoic acid;ethoxyethane
CID 70021717
3-(3-aminobenzoyl)benzoic acid
CID 18974175
3-aminobenzoic acid;hex-2-yne
CID 70506207
3-amino-N-(3-methyl-1-phenylbutyl)benzamide;hydrochloride
CID 119689331
3-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 119817771
3-amino-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65032070

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride?
The IUPAC name of 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride (CID 23617057) is 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride.
What is the SMILES notation for 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride?
The canonical SMILES for 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride is CC(C)CNCCO.Cl.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride?
The InChIKey is FFNIITUMYBOLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H15NO.ClH/c8-6-3-1-2-5(4-6)7(9)10;1-6(2)5-7-3-4-8;/h1-4H,8H2,(H,9,10);6-8H,3-5H2,1-2H3;1H.
What are the key properties of 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride?
3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride is sourced from PubChem (CID 23617057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).