1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine

C13H20BrNO — CID 105044722

IUPAC1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
SMILESCOCCC(C)C(N)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-9(6-7-16-3)13(15)11-4-5-12(14)10(2)8-11/h4-5,8-9,13H,6-7,15H2,1-3H3
InChIKeyBQNWQAQDAAEOLI-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.43
Rot. Bonds5

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

1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine (PubChem CID 105044722) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
PubChem CID105044722
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
SMILESCOCCC(C)C(N)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-9(6-7-16-3)13(15)11-4-5-12(14)10(2)8-11/h4-5,8-9,13H,6-7,15H2,1-3H3
InChIKeyBQNWQAQDAAEOLI-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-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

1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044258
1-(4-bromo-2-methoxyphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044773
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(3-bromo-4-methylphenyl)-N-ethyl-4-methoxy-2-methylbutan-1-amine
CID 105044410
1-(3-chloro-5-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044778
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336
1-(5-bromofuran-2-yl)-4-methoxy-2-methylbutan-1-amine
CID 105044594
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044354
1-(3,4-dimethylphenyl)-N-ethyl-4-methoxy-2-methylbutan-1-amine
CID 105044614
1-(4-bromo-3-chlorophenyl)-N-ethyl-4-methoxy-2-methylbutan-1-amine
CID 105044284

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine (CID 105044722) is 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine is COCCC(C)C(N)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine?
The InChIKey is BQNWQAQDAAEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9(6-7-16-3)13(15)11-4-5-12(14)10(2)8-11/h4-5,8-9,13H,6-7,15H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine?
1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine is sourced from PubChem (CID 105044722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).