4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride

C21H39ClN2O3 — CID 21150227

IUPAC4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride
SMILESCC(C)CCCCCC(C)CNCC(C)O.Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H31NO.C7H7NO2.ClH/c1-12(2)8-6-5-7-9-13(3)10-15-11-14(4)16;8-6-3-1-5(2-4-6)7(9)10;/h12-16H,5-11H2,1-4H3;1-4H,8H2,(H,9,10);1H
InChIKeyWXDBEZIZEFBPOX-UHFFFAOYSA-N
MW403.01 g/mol
LogP4.59
Rot. Bonds11

About 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride

4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride (PubChem CID 21150227) has the molecular formula C21H39ClN2O3 and a molecular weight of 403.01 g/mol. Its IUPAC name is 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride
PubChem CID21150227
Molecular FormulaC21H39ClN2O3
Molecular Weight403.01 g/mol
Exact Mass402.26
IUPAC Name4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride
SMILESCC(C)CCCCCC(C)CNCC(C)O.Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H31NO.C7H7NO2.ClH/c1-12(2)8-6-5-7-9-13(3)10-15-11-14(4)16;8-6-3-1-5(2-4-6)7(9)10;/h12-16H,5-11H2,1-4H3;1-4H,8H2,(H,9,10);1H
InChIKeyWXDBEZIZEFBPOX-UHFFFAOYSA-N
XLogP4.59
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 54.59
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'}

Analyze 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,8-dimethylnonylamino)propan-2-ol
CID 21150228
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-aminobenzoic acid;4-(dimethylamino)-3-methylbutan-2-ol;hydrochloride
CID 23616993
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
4-(6-methylheptyl)benzoic acid
CID 70349425
4-(12-methyltridecylamino)benzoic acid
CID 21057297
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
benzoic acid;16-methylheptadecanoic acid
CID 70376477
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
4-(4-methylpentylamino)benzoic acid
CID 63003341

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride?
The IUPAC name of 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride (CID 21150227) is 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride is CC(C)CCCCCC(C)CNCC(C)O.Cl.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride?
The InChIKey is WXDBEZIZEFBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO.C7H7NO2.ClH/c1-12(2)8-6-5-7-9-13(3)10-15-11-14(4)16;8-6-3-1-5(2-4-6)7(9)10;/h12-16H,5-11H2,1-4H3;1-4H,8H2,(H,9,10);1H.
What are the key properties of 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride?
4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 4.59, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;1-(2,8-dimethylnonylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 21150227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).