4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

C16H16Cl3NO3 — CID 6461452

IUPAC4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H15Cl2NO3.ClH/c1-22-15-12(6-13(17)7-14(15)18)9-19-8-10-2-4-11(5-3-10)16(20)21;/h2-7,19H,8-9H2,1H3,(H,20,21);1H
InChIKeyREUIVZVOERBIMK-UHFFFAOYSA-N
MW376.67 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride

4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 6461452) has the molecular formula C16H16Cl3NO3 and a molecular weight of 376.67 g/mol. Its IUPAC name is 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID6461452
Molecular FormulaC16H16Cl3NO3
Molecular Weight376.67 g/mol
Exact Mass375.02
IUPAC Name4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1c(Cl)cc(Cl)cc1CNCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C16H15Cl2NO3.ClH/c1-22-15-12(6-13(17)7-14(15)18)9-19-8-10-2-4-11(5-3-10)16(20)21;/h2-7,19H,8-9H2,1H3,(H,20,21);1H
InChIKeyREUIVZVOERBIMK-UHFFFAOYSA-N
XLogP4.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 2996897
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
2-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]ethanol;hydrochloride
CID 11957133
methyl N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamate
CID 110782986
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193602
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 6461452) is 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is COc1c(Cl)cc(Cl)cc1CNCc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is REUIVZVOERBIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3.ClH/c1-22-15-12(6-13(17)7-14(15)18)9-19-8-10-2-4-11(5-3-10)16(20)21;/h2-7,19H,8-9H2,1H3,(H,20,21);1H.
What are the key properties of 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride?
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 376.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 6461452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).