4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

C17H20ClNO3 — CID 6458588

IUPAC4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-2-21-16-9-5-14(6-10-16)12-18-11-13-3-7-15(8-4-13)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H
InChIKeyLNZCNUYZHZJJMZ-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.50
Rot. Bonds7

About 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 6458588) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID6458588
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-2-21-16-9-5-14(6-10-16)12-18-11-13-3-7-15(8-4-13)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H
InChIKeyLNZCNUYZHZJJMZ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
CID 17284489
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
CID 122034082
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 6458588) is 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl.
What is the InChIKey of 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is LNZCNUYZHZJJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-2-21-16-9-5-14(6-10-16)12-18-11-13-3-7-15(8-4-13)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H.
What are the key properties of 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 6458588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).