N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

C22H27Cl2NO2 — CID 4721597

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27Cl2NO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyPBPWOKASQLSEBM-UHFFFAOYSA-N
MW408.37 g/mol
LogP6.39
Rot. Bonds8

About N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (PubChem CID 4721597) has the molecular formula C22H27Cl2NO2 and a molecular weight of 408.37 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
PubChem CID4721597
Molecular FormulaC22H27Cl2NO2
Molecular Weight408.37 g/mol
Exact Mass407.14
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
SMILESCCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H27Cl2NO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3
InChIKeyPBPWOKASQLSEBM-UHFFFAOYSA-N
XLogP6.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720875
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17295895
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 70790014
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789999
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine (CID 4721597) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine is CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
The InChIKey is PBPWOKASQLSEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO2/c1-2-26-21-13-16(14-25-18-9-4-3-5-10-18)12-20(24)22(21)27-15-17-8-6-7-11-19(17)23/h6-8,11-13,18,25H,2-5,9-10,14-15H2,1H3.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine has a molecular weight of 408.37 g/mol, XLogP of 6.39, 8 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-ethoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 4721597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).