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

C17H18BrCl2NO — CID 17057050

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(CNC3CC3)cc2Br)cc1
InChIInChI=1S/C17H17BrClNO.ClH/c18-16-9-13(10-20-15-6-7-15)3-8-17(16)21-11-12-1-4-14(19)5-2-12;/h1-5,8-9,15,20H,6-7,10-11H2;1H
InChIKeyYSGSQNJESSGYDD-UHFFFAOYSA-N
MW403.15 g/mol
LogP5.36
Rot. Bonds6

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride (PubChem CID 17057050) has the molecular formula C17H18BrCl2NO and a molecular weight of 403.15 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
PubChem CID17057050
Molecular FormulaC17H18BrCl2NO
Molecular Weight403.15 g/mol
Exact Mass400.99
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
SMILESCl.Clc1ccc(COc2ccc(CNC3CC3)cc2Br)cc1
InChIInChI=1S/C17H17BrClNO.ClH/c18-16-9-13(10-20-15-6-7-15)3-8-17(16)21-11-12-1-4-14(19)5-2-12;/h1-5,8-9,15,20H,6-7,10-11H2;1H
InChIKeyYSGSQNJESSGYDD-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.15
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17057052
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17056949
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499588
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17158503
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63496273
N-[[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]cyclopropanamine
CID 104796276
N-[[3-bromo-4-[(2-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 102772959
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 4720086
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723071
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17055758

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride (CID 17057050) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride is Cl.Clc1ccc(COc2ccc(CNC3CC3)cc2Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride?
The InChIKey is YSGSQNJESSGYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO.ClH/c18-16-9-13(10-20-15-6-7-15)3-8-17(16)21-11-12-1-4-14(19)5-2-12;/h1-5,8-9,15,20H,6-7,10-11H2;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride has a molecular weight of 403.15 g/mol, XLogP of 5.36, 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]cyclopropanamine;hydrochloride is sourced from PubChem (CID 17057050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).