2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride

C17H20ClNO3 — CID 17207529

IUPAC2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1ccccc1CCNCc1ccccc1C(=O)O.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-21-16-9-5-3-6-13(16)10-11-18-12-14-7-2-4-8-15(14)17(19)20;/h2-9,18H,10-12H2,1H3,(H,19,20);1H
InChIKeyRCCHAVXFUPZHLB-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.15
Rot. Bonds7

About 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride

2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17207529) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
PubChem CID17207529
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1ccccc1CCNCc1ccccc1C(=O)O.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-21-16-9-5-3-6-13(16)10-11-18-12-14-7-2-4-8-15(14)17(19)20;/h2-9,18H,10-12H2,1H3,(H,19,20);1H
InChIKeyRCCHAVXFUPZHLB-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
N-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]acetamide
CID 47009079
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 121230760
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride (CID 17207529) is 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride is COc1ccccc1CCNCc1ccccc1C(=O)O.Cl.
What is the InChIKey of 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is RCCHAVXFUPZHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-21-16-9-5-3-6-13(16)10-11-18-12-14-7-2-4-8-15(14)17(19)20;/h2-9,18H,10-12H2,1H3,(H,19,20);1H.
What are the key properties of 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride?
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17207529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).