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

C21H26BrCl2NO — CID 17057052

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(CNC3CCCCCC3)cc2Br)cc1
InChIInChI=1S/C21H25BrClNO.ClH/c22-20-13-17(14-24-19-5-3-1-2-4-6-19)9-12-21(20)25-15-16-7-10-18(23)11-8-16;/h7-13,19,24H,1-6,14-15H2;1H
InChIKeySVLJEUGFJNWCSG-UHFFFAOYSA-N
MW459.26 g/mol
LogP6.92
Rot. Bonds6

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride (PubChem CID 17057052) has the molecular formula C21H26BrCl2NO and a molecular weight of 459.26 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
PubChem CID17057052
Molecular FormulaC21H26BrCl2NO
Molecular Weight459.26 g/mol
Exact Mass457.06
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(CNC3CCCCCC3)cc2Br)cc1
InChIInChI=1S/C21H25BrClNO.ClH/c22-20-13-17(14-24-19-5-3-1-2-4-6-19)9-12-21(20)25-15-16-7-10-18(23)11-8-16;/h7-13,19,24H,1-6,14-15H2;1H
InChIKeySVLJEUGFJNWCSG-UHFFFAOYSA-N
XLogP6.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.26
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17056949
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17158503
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499588
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723071
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17295058
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721424
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789913
N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]cyclohexanamine;hydrochloride
CID 17296016

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride (CID 17057052) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride is Cl.Clc1ccc(COc2ccc(CNC3CCCCCC3)cc2Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
The InChIKey is SVLJEUGFJNWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO.ClH/c22-20-13-17(14-24-19-5-3-1-2-4-6-19)9-12-21(20)25-15-16-7-10-18(23)11-8-16;/h7-13,19,24H,1-6,14-15H2;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride has a molecular weight of 459.26 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride is sourced from PubChem (CID 17057052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).