1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine

C12H17BrClNO — CID 105055045

IUPAC1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClNO/c1-15-11(7-4-8-16-2)9-5-3-6-10(13)12(9)14/h3,5-6,11,15H,4,7-8H2,1-2H3
InChIKeyXKRSMLHIUHTYSU-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.79
Rot. Bonds6

About 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine

1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 105055045) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID105055045
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClNO/c1-15-11(7-4-8-16-2)9-5-3-6-10(13)12(9)14/h3,5-6,11,15H,4,7-8H2,1-2H3
InChIKeyXKRSMLHIUHTYSU-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-chlorophenyl)-2-methoxy-N-methylethanamine
CID 105008942
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(3-bromo-2-chlorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 115864754
2-(3-bromo-2-chlorophenyl)-2-(methylamino)ethanol
CID 130041390
1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 114887116
1-(2,3-dimethoxyphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105190249
1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
(1S)-1-(3-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 131128367
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054857
1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044258
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine (CID 105055045) is 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is XKRSMLHIUHTYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-15-11(7-4-8-16-2)9-5-3-6-10(13)12(9)14/h3,5-6,11,15H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine?
1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 105055045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).