N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride

C17H20BrCl2NO — CID 17155854

IUPACN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCc1cc(Br)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C17H19BrClNO.ClH/c1-12(2)20-10-14-9-15(18)7-8-17(14)21-11-13-5-3-4-6-16(13)19;/h3-9,12,20H,10-11H2,1-2H3;1H
InChIKeyJQIGQDVULVJQGZ-UHFFFAOYSA-N
MW405.16 g/mol
LogP5.60
Rot. Bonds6

About N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride (PubChem CID 17155854) has the molecular formula C17H20BrCl2NO and a molecular weight of 405.16 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
PubChem CID17155854
Molecular FormulaC17H20BrCl2NO
Molecular Weight405.16 g/mol
Exact Mass403.01
IUPAC NameN-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
SMILESCC(C)NCc1cc(Br)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C17H19BrClNO.ClH/c1-12(2)20-10-14-9-15(18)7-8-17(14)21-11-13-5-3-4-6-16(13)19;/h3-9,12,20H,10-11H2,1-2H3;1H
InChIKeyJQIGQDVULVJQGZ-UHFFFAOYSA-N
XLogP5.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726356
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62484259
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126123701
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724119
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride (CID 17155854) is N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride is CC(C)NCc1cc(Br)ccc1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride?
The InChIKey is JQIGQDVULVJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO.ClH/c1-12(2)20-10-14-9-15(18)7-8-17(14)21-11-13-5-3-4-6-16(13)19;/h3-9,12,20H,10-11H2,1-2H3;1H.
What are the key properties of N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride?
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride has a molecular weight of 405.16 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 17155854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).