N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride

C20H24Cl3NO2 — CID 2962400

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride
SMILESCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H23Cl2NO2.ClH/c1-24-19-11-14(12-23-16-7-3-4-8-16)10-18(22)20(19)25-13-15-6-2-5-9-17(15)21;/h2,5-6,9-11,16,23H,3-4,7-8,12-13H2,1H3;1H
InChIKeyYAINLXWGEQQWJH-UHFFFAOYSA-N
MW416.78 g/mol
LogP6.03
Rot. Bonds7

About N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride (PubChem CID 2962400) has the molecular formula C20H24Cl3NO2 and a molecular weight of 416.78 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride
PubChem CID2962400
Molecular FormulaC20H24Cl3NO2
Molecular Weight416.78 g/mol
Exact Mass415.09
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride
SMILESCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H23Cl2NO2.ClH/c1-24-19-11-14(12-23-16-7-3-4-8-16)10-18(22)20(19)25-13-15-6-2-5-9-17(15)21;/h2,5-6,9-11,16,23H,3-4,7-8,12-13H2,1H3;1H
InChIKeyYAINLXWGEQQWJH-UHFFFAOYSA-N
XLogP6.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride (CID 2962400) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride is COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The InChIKey is YAINLXWGEQQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO2.ClH/c1-24-19-11-14(12-23-16-7-3-4-8-16)10-18(22)20(19)25-13-15-6-2-5-9-17(15)21;/h2,5-6,9-11,16,23H,3-4,7-8,12-13H2,1H3;1H.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride has a molecular weight of 416.78 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine;hydrochloride is sourced from PubChem (CID 2962400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).