4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride

C15H14Cl3NO2 — CID 11948922

IUPAC4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2.ClH/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20;/h1-7,18H,8-9H2,(H,19,20);1H
InChIKeyVZGWILRUYWHWNN-UHFFFAOYSA-N
MW346.64 g/mol
LogP4.40
Rot. Bonds5

About 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 11948922) has the molecular formula C15H14Cl3NO2 and a molecular weight of 346.64 g/mol. Its IUPAC name is 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID11948922
Molecular FormulaC15H14Cl3NO2
Molecular Weight346.64 g/mol
Exact Mass345.01
IUPAC Name4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2.ClH/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20;/h1-7,18H,8-9H2,(H,19,20);1H
InChIKeyVZGWILRUYWHWNN-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 11948922) is 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNCc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is VZGWILRUYWHWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2.ClH/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20;/h1-7,18H,8-9H2,(H,19,20);1H.
What are the key properties of 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 346.64 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 11948922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).