N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride

C21H27Cl2NO2 — CID 2980253

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCC2)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H26ClNO2.ClH/c1-2-24-21-13-16(14-23-18-8-4-5-9-18)11-12-20(21)25-15-17-7-3-6-10-19(17)22;/h3,6-7,10-13,18,23H,2,4-5,8-9,14-15H2,1H3;1H
InChIKeyHSUDPMLETLCNKF-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.77
Rot. Bonds8

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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride (PubChem CID 2980253) has the molecular formula C21H27Cl2NO2 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
PubChem CID2980253
Molecular FormulaC21H27Cl2NO2
Molecular Weight396.36 g/mol
Exact Mass395.14
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCC2)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H26ClNO2.ClH/c1-2-24-21-13-16(14-23-18-8-4-5-9-18)11-12-20(21)25-15-17-7-3-6-10-19(17)22;/h3,6-7,10-13,18,23H,2,4-5,8-9,14-15H2,1H3;1H
InChIKeyHSUDPMLETLCNKF-UHFFFAOYSA-N
XLogP5.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride (CID 2980253) is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride is CCOc1cc(CNC2CCCC2)ccc1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride?
The InChIKey is HSUDPMLETLCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2.ClH/c1-2-24-21-13-16(14-23-18-8-4-5-9-18)11-12-20(21)25-15-17-7-3-6-10-19(17)22;/h3,6-7,10-13,18,23H,2,4-5,8-9,14-15H2,1H3;1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride has a molecular weight of 396.36 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride is sourced from PubChem (CID 2980253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).