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

C22H28Cl3NO2 — CID 17295387

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H27Cl2NO2.ClH/c1-26-21-13-17(14-25-19-6-4-2-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16;/h8-13,19,25H,2-7,14-15H2,1H3;1H
InChIKeyOQJOJEJZZOCHRM-UHFFFAOYSA-N
MW444.83 g/mol
LogP6.82
Rot. Bonds7

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

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride (PubChem CID 17295387) has the molecular formula C22H28Cl3NO2 and a molecular weight of 444.83 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
PubChem CID17295387
Molecular FormulaC22H28Cl3NO2
Molecular Weight444.83 g/mol
Exact Mass443.12
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
SMILESCOc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C22H27Cl2NO2.ClH/c1-26-21-13-17(14-25-19-6-4-2-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16;/h8-13,19,25H,2-7,14-15H2,1H3;1H
InChIKeyOQJOJEJZZOCHRM-UHFFFAOYSA-N
XLogP6.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721628
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789913
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720875
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride (CID 17295387) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride is COc1cc(CNC2CCCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
The InChIKey is OQJOJEJZZOCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO2.ClH/c1-26-21-13-17(14-25-19-6-4-2-3-5-7-19)12-20(24)22(21)27-15-16-8-10-18(23)11-9-16;/h8-13,19,25H,2-7,14-15H2,1H3;1H.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride has a molecular weight of 444.83 g/mol, XLogP of 6.82, 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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride is sourced from PubChem (CID 17295387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).