4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine

C12H18BrNO — CID 81013850

IUPAC4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(Br)cc1CC(C)CCN
InChIInChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(13)3-4-12(10)15-2/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyVHMVZDGGKIBPKR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.99
Rot. Bonds5

About 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine

4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine (PubChem CID 81013850) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
PubChem CID81013850
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(Br)cc1CC(C)CCN
InChIInChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(13)3-4-12(10)15-2/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyVHMVZDGGKIBPKR-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115817615
4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
CID 107443576
2-[(5-bromo-2-methoxyphenyl)methyl]pentan-1-amine
CID 62504322
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
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(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
1-(5-bromo-2-methoxyphenyl)-4,4-dimethylpentan-2-amine
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CID 83933802

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine (CID 81013850) is 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine is COc1ccc(Br)cc1CC(C)CCN.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is VHMVZDGGKIBPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(13)3-4-12(10)15-2/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine?
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 81013850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).