N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride

C18H22BrCl2NO — CID 17057002

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C18H21BrClNO.ClH/c1-13(2)10-21-11-15-5-8-18(17(19)9-15)22-12-14-3-6-16(20)7-4-14;/h3-9,13,21H,10-12H2,1-2H3;1H
InChIKeyBDVVBUNAQDRJRZ-UHFFFAOYSA-N
MW419.19 g/mol
LogP5.85
Rot. Bonds7

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 17057002) has the molecular formula C18H22BrCl2NO and a molecular weight of 419.19 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
PubChem CID17057002
Molecular FormulaC18H22BrCl2NO
Molecular Weight419.19 g/mol
Exact Mass417.03
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCC(C)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C18H21BrClNO.ClH/c1-13(2)10-21-11-15-5-8-18(17(19)9-15)22-12-14-3-6-16(20)7-4-14;/h3-9,13,21H,10-12H2,1-2H3;1H
InChIKeyBDVVBUNAQDRJRZ-UHFFFAOYSA-N
XLogP5.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.19
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63497529
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]acetonitrile
CID 55146625
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride (CID 17057002) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride is CC(C)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is BDVVBUNAQDRJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO.ClH/c1-13(2)10-21-11-15-5-8-18(17(19)9-15)22-12-14-3-6-16(20)7-4-14;/h3-9,13,21H,10-12H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 419.19 g/mol, XLogP of 5.85, 7 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]-2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17057002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).