N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

C18H21BrClNO — CID 4716987

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-13(2)10-21-11-15-9-16(19)5-8-18(15)22-12-14-3-6-17(20)7-4-14/h3-9,13,21H,10-12H2,1-2H3
InChIKeyBFFDOWSOBFWMHZ-UHFFFAOYSA-N
MW382.73 g/mol
LogP5.43
Rot. Bonds7

About N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 4716987) has the molecular formula C18H21BrClNO and a molecular weight of 382.73 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID4716987
Molecular FormulaC18H21BrClNO
Molecular Weight382.73 g/mol
Exact Mass381.05
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-13(2)10-21-11-15-9-16(19)5-8-18(15)22-12-14-3-6-17(20)7-4-14/h3-9,13,21H,10-12H2,1-2H3
InChIKeyBFFDOWSOBFWMHZ-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
(2S)-1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997120
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866336
1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 4716987) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is BFFDOWSOBFWMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO/c1-13(2)10-21-11-15-9-16(19)5-8-18(15)22-12-14-3-6-17(20)7-4-14/h3-9,13,21H,10-12H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 382.73 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 4716987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).