4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine

C13H20BrNO — CID 117461386

IUPAC4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
SMILESCOc1c(Br)c(C)cc(C)c1CCCCN
InChIInChI=1S/C13H20BrNO/c1-9-8-10(2)12(14)13(16-3)11(9)6-4-5-7-15/h8H,4-7,15H2,1-3H3
InChIKeyFWOACBQZTJDCCJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.36
Rot. Bonds5

About 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine

4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine (PubChem CID 117461386) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
PubChem CID117461386
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
SMILESCOc1c(Br)c(C)cc(C)c1CCCCN
InChIInChI=1S/C13H20BrNO/c1-9-8-10(2)12(14)13(16-3)11(9)6-4-5-7-15/h8H,4-7,15H2,1-3H3
InChIKeyFWOACBQZTJDCCJ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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

4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
3-(3-chloro-2-methoxy-4,6-dimethylphenyl)propan-1-amine
CID 117328034
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
CID 117433058
3-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361457
4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
CID 117486751
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
4-(6-fluoro-2-methoxy-3-methylphenyl)butan-1-amine
CID 117301936
1-[(3-bromo-2-methoxy-4,6-dimethylphenyl)methyl]cyclopropan-1-ol
CID 117459099

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine?
The IUPAC name of 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine (CID 117461386) is 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine is COc1c(Br)c(C)cc(C)c1CCCCN.
What is the InChIKey of 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine?
The InChIKey is FWOACBQZTJDCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9-8-10(2)12(14)13(16-3)11(9)6-4-5-7-15/h8H,4-7,15H2,1-3H3.
What are the key properties of 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine?
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine is sourced from PubChem (CID 117461386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).