4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride

C14H25ClN2O3 — CID 23616993

IUPAC4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride
SMILESCC(O)C(C)CN(C)C.Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C7H17NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-6(7(2)9)5-8(3)4;/h1-4H,8H2,(H,9,10);6-7,9H,5H2,1-4H3;1H
InChIKeyXISHAHCWSGJSAU-UHFFFAOYSA-N
MW304.82 g/mol
LogP1.95
Rot. Bonds4

About 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride

4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride (PubChem CID 23616993) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride
PubChem CID23616993
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Name4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride
SMILESCC(O)C(C)CN(C)C.Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C7H17NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-6(7(2)9)5-8(3)4;/h1-4H,8H2,(H,9,10);6-7,9H,5H2,1-4H3;1H
InChIKeyXISHAHCWSGJSAU-UHFFFAOYSA-N
XLogP1.95
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride (CID 23616993) is 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride is CC(O)C(C)CN(C)C.Cl.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is XISHAHCWSGJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C7H17NO.ClH/c8-6-3-1-5(2-4-6)7(9)10;1-6(7(2)9)5-8(3)4;/h1-4H,8H2,(H,9,10);6-7,9H,5H2,1-4H3;1H.
What are the key properties of 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride?
4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 304.82 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 23616993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).