N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride

C21H27Cl2NO — CID 17295058

IUPACN-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
SMILESCl.Clc1ccc(COc2cccc(CNC3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26ClNO.ClH/c22-19-12-10-17(11-13-19)16-24-21-9-5-6-18(14-21)15-23-20-7-3-1-2-4-8-20;/h5-6,9-14,20,23H,1-4,7-8,15-16H2;1H
InChIKeyIKMGIKYUKNLSHN-UHFFFAOYSA-N
MW380.36 g/mol
LogP6.15
Rot. Bonds6

About N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride

N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride (PubChem CID 17295058) has the molecular formula C21H27Cl2NO and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
PubChem CID17295058
Molecular FormulaC21H27Cl2NO
Molecular Weight380.36 g/mol
Exact Mass379.15
IUPAC NameN-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
SMILESCl.Clc1ccc(COc2cccc(CNC3CCCCCC3)c2)cc1
InChIInChI=1S/C21H26ClNO.ClH/c22-19-12-10-17(11-13-19)16-24-21-9-5-6-18(14-21)15-23-20-7-3-1-2-4-8-20;/h5-6,9-14,20,23H,1-4,7-8,15-16H2;1H
InChIKeyIKMGIKYUKNLSHN-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721424
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 17055072
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 6471253
N-[[3-[(3-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62460631
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17057052
N-[[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 103046371
N-[[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]cyclohexanamine
CID 10024703
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 4720086
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17056949
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 27108901
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27108899

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The IUPAC name of N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride (CID 17295058) is N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride.
What is the SMILES notation for N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The canonical SMILES for N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride is Cl.Clc1ccc(COc2cccc(CNC3CCCCCC3)c2)cc1.
What is the InChIKey of N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The InChIKey is IKMGIKYUKNLSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO.ClH/c22-19-12-10-17(11-13-19)16-24-21-9-5-6-18(14-21)15-23-20-7-3-1-2-4-8-20;/h5-6,9-14,20,23H,1-4,7-8,15-16H2;1H.
What are the key properties of N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride has a molecular weight of 380.36 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride is sourced from PubChem (CID 17295058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).