3-amino-4-tert-butylbenzoic acid;hydrochloride

C11H16ClNO2 — CID 119099217

IUPAC3-amino-4-tert-butylbenzoic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)O)cc1N.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12;/h4-6H,12H2,1-3H3,(H,13,14);1H
InChIKeyKXNBVEVFHFPTCT-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.69
Rot. Bonds1

About 3-amino-4-tert-butylbenzoic acid;hydrochloride

3-amino-4-tert-butylbenzoic acid;hydrochloride (PubChem CID 119099217) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-amino-4-tert-butylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4-tert-butylbenzoic acid;hydrochloride
PubChem CID119099217
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-amino-4-tert-butylbenzoic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)O)cc1N.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12;/h4-6H,12H2,1-3H3,(H,13,14);1H
InChIKeyKXNBVEVFHFPTCT-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267
3-amino-4-hydroxybenzoic acid
CID 161134080
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
tris(2-aminoterephthalic acid);iron
CID 146020005
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
4-amino-3-(4-tert-butylphenyl)benzoic acid
CID 82305590
(3-amino-4-tert-butylphenyl) methyl carbonate
CID 131988205
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-tert-butylbenzoic acid;hydrochloride?
The IUPAC name of 3-amino-4-tert-butylbenzoic acid;hydrochloride (CID 119099217) is 3-amino-4-tert-butylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4-tert-butylbenzoic acid;hydrochloride?
The canonical SMILES for 3-amino-4-tert-butylbenzoic acid;hydrochloride is CC(C)(C)c1ccc(C(=O)O)cc1N.Cl.
What is the InChIKey of 3-amino-4-tert-butylbenzoic acid;hydrochloride?
The InChIKey is KXNBVEVFHFPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12;/h4-6H,12H2,1-3H3,(H,13,14);1H.
What are the key properties of 3-amino-4-tert-butylbenzoic acid;hydrochloride?
3-amino-4-tert-butylbenzoic acid;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-tert-butylbenzoic acid;hydrochloride is sourced from PubChem (CID 119099217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).