3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride

C13H20ClNO4 — CID 163331515

IUPAC3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
SMILESCCOc1cc(CNCCC(=O)O)ccc1OC.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-3-18-12-8-10(4-5-11(12)17-2)9-14-7-6-13(15)16;/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,16);1H
InChIKeyCMBAEZLDRTXTCH-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.08
Rot. Bonds8

About 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride

3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride (PubChem CID 163331515) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
PubChem CID163331515
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
SMILESCCOc1cc(CNCCC(=O)O)ccc1OC.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-3-18-12-8-10(4-5-11(12)17-2)9-14-7-6-13(15)16;/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,16);1H
InChIKeyCMBAEZLDRTXTCH-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic 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

3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethyl carbamate
CID 83211785
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
3-[(3,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61061288
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid
CID 122035822

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride (CID 163331515) is 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride is CCOc1cc(CNCCC(=O)O)ccc1OC.Cl.
What is the InChIKey of 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride?
The InChIKey is CMBAEZLDRTXTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-3-18-12-8-10(4-5-11(12)17-2)9-14-7-6-13(15)16;/h4-5,8,14H,3,6-7,9H2,1-2H3,(H,15,16);1H.
What are the key properties of 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride?
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 163331515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).