4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride

C13H20ClNO3 — CID 17157552

IUPAC4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
SMILESCCOCCCNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-2-17-9-3-8-14-10-11-4-6-12(7-5-11)13(15)16;/h4-7,14H,2-3,8-10H2,1H3,(H,15,16);1H
InChIKeySKEQVGYAOQQHNZ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.32
Rot. Bonds8

About 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride

4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride (PubChem CID 17157552) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
PubChem CID17157552
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
SMILESCCOCCCNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-2-17-9-3-8-14-10-11-4-6-12(7-5-11)13(15)16;/h4-7,14H,2-3,8-10H2,1H3,(H,15,16);1H
InChIKeySKEQVGYAOQQHNZ-UHFFFAOYSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-ethoxypropylamino)methyl]benzoic acid;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

4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
3-ethoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 4716360
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
4-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033633
4-[(3-ethoxypropylamino)methyl]-N,N-diethylaniline
CID 4719418
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019796
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584489
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride (CID 17157552) is 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride is CCOCCCNCc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride?
The InChIKey is SKEQVGYAOQQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-2-17-9-3-8-14-10-11-4-6-12(7-5-11)13(15)16;/h4-7,14H,2-3,8-10H2,1H3,(H,15,16);1H.
What are the key properties of 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride?
4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17157552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).