1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine

C13H19Br2NO — CID 107859064

IUPAC1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(CNC(CBr)C(C)C)cc1Br
InChIInChI=1S/C13H19Br2NO/c1-9(2)12(7-14)16-8-10-4-5-13(17-3)11(15)6-10/h4-6,9,12,16H,7-8H2,1-3H3
InChIKeyZWFNVKZEVIXOKQ-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.97
Rot. Bonds6

About 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine

1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 107859064) has the molecular formula C13H19Br2NO and a molecular weight of 365.11 g/mol. Its IUPAC name is 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
PubChem CID107859064
Molecular FormulaC13H19Br2NO
Molecular Weight365.11 g/mol
Exact Mass362.98
IUPAC Name1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
SMILESCOc1ccc(CNC(CBr)C(C)C)cc1Br
InChIInChI=1S/C13H19Br2NO/c1-9(2)12(7-14)16-8-10-4-5-13(17-3)11(15)6-10/h4-6,9,12,16H,7-8H2,1-3H3
InChIKeyZWFNVKZEVIXOKQ-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-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

N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 781010
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methylpentan-3-amine
CID 54971213
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348422
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
CID 81391440
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine (CID 107859064) is 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine is COc1ccc(CNC(CBr)C(C)C)cc1Br.
What is the InChIKey of 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is ZWFNVKZEVIXOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO/c1-9(2)12(7-14)16-8-10-4-5-13(17-3)11(15)6-10/h4-6,9,12,16H,7-8H2,1-3H3.
What are the key properties of 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine?
1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 365.11 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 107859064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).