4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid

C15H13Cl2NO2 — CID 834743

IUPAC4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2/c16-13-2-1-3-14(17)12(13)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyBJVWLUVRXBXCOG-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.98
Rot. Bonds5

About 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid

4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid (PubChem CID 834743) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid
PubChem CID834743
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C15H13Cl2NO2/c16-13-2-1-3-14(17)12(13)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-7,18H,8-9H2,(H,19,20)
InChIKeyBJVWLUVRXBXCOG-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid (CID 834743) is 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid?
The InChIKey is BJVWLUVRXBXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c16-13-2-1-3-14(17)12(13)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-7,18H,8-9H2,(H,19,20).
What are the key properties of 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid?
4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid has a molecular weight of 310.18 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,6-dichlorophenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 834743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).