3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine

C18H21BrClNO — CID 170866336

IUPAC3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-21(2)11-3-4-15-12-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyROLVMYRPCIMDTR-UHFFFAOYSA-N
MW382.73 g/mol
LogP5.18
Rot. Bonds7

About 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine

3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170866336) has the molecular formula C18H21BrClNO and a molecular weight of 382.73 g/mol. Its IUPAC name is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
PubChem CID170866336
Molecular FormulaC18H21BrClNO
Molecular Weight382.73 g/mol
Exact Mass381.05
IUPAC Name3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-21(2)11-3-4-15-12-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyROLVMYRPCIMDTR-UHFFFAOYSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866339
3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866319
3-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866451
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
3-(5-bromo-2-chlorophenyl)-N,N-dimethylpropan-1-amine
CID 170866064
3-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866415
1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
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]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
3-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866403
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine (CID 170866336) is 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1cc(Br)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is ROLVMYRPCIMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO/c1-21(2)11-3-4-15-12-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine?
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 382.73 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170866336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).