2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine

C17H19BrClNO — CID 105350753

IUPAC2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H19BrClNO/c1-12(10-20-2)14-5-3-13(4-6-14)11-21-17-8-7-15(19)9-16(17)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyXNUIQUKKJXHGEP-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.00
Rot. Bonds6

About 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine

2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine (PubChem CID 105350753) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
PubChem CID105350753
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
SMILESCNCC(C)c1ccc(COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C17H19BrClNO/c1-12(10-20-2)14-5-3-13(4-6-14)11-21-17-8-7-15(19)9-16(17)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyXNUIQUKKJXHGEP-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350906
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
CID 105351011
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535
1-[4-[(2,4-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459209
N-methyl-2-[4-(phenoxymethyl)phenyl]propan-1-amine
CID 105350614
2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
CID 105350409
2-[4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 107661159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine (CID 105350753) is 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine is CNCC(C)c1ccc(COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine?
The InChIKey is XNUIQUKKJXHGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-12(10-20-2)14-5-3-13(4-6-14)11-21-17-8-7-15(19)9-16(17)18/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine?
2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine has a molecular weight of 368.70 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 105350753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).