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

C17H20ClNO2 — CID 2988484

IUPAC4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-2-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H
InChIKeyUIAZJTIBRHZKEA-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.66
Rot. Bonds6

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

4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 2988484) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID2988484
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-2-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H
InChIKeyUIAZJTIBRHZKEA-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 2988484) is 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride is CCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.Cl.
What is the InChIKey of 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is UIAZJTIBRHZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.ClH/c1-2-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20;/h3-10,18H,2,11-12H2,1H3,(H,19,20);1H.
What are the key properties of 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 2988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).