N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride

C21H27Cl2NO2 — CID 2950681

IUPACN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H26ClNO2.ClH/c1-2-24-20-13-17(14-23-18-10-6-7-11-18)12-19(22)21(20)25-15-16-8-4-3-5-9-16;/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-15H2,1H3;1H
InChIKeyKLSPZLXLGJCLRB-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.77
Rot. Bonds8

About N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride (PubChem CID 2950681) has the molecular formula C21H27Cl2NO2 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
PubChem CID2950681
Molecular FormulaC21H27Cl2NO2
Molecular Weight396.36 g/mol
Exact Mass395.14
IUPAC NameN-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
SMILESCCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1.Cl
InChIInChI=1S/C21H26ClNO2.ClH/c1-2-24-20-13-17(14-23-18-10-6-7-11-18)12-19(22)21(20)25-15-16-8-4-3-5-9-16;/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-15H2,1H3;1H
InChIKeyKLSPZLXLGJCLRB-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-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride (CID 2950681) is N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride is CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride?
The InChIKey is KLSPZLXLGJCLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2.ClH/c1-2-24-20-13-17(14-23-18-10-6-7-11-18)12-19(22)21(20)25-15-16-8-4-3-5-9-16;/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-15H2,1H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)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-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride is sourced from PubChem (CID 2950681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).