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

C12H18BrNO — CID 84809713

IUPAC3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(C)cc(Br)c1C(C)CCN
InChIInChI=1S/C12H18BrNO/c1-8-6-10(13)12(9(2)4-5-14)11(7-8)15-3/h6-7,9H,4-5,14H2,1-3H3
InChIKeyMKMXKUOKZCYPOA-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.22
Rot. Bonds4

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

3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine (PubChem CID 84809713) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
PubChem CID84809713
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(C)cc(Br)c1C(C)CCN
InChIInChI=1S/C12H18BrNO/c1-8-6-10(13)12(9(2)4-5-14)11(7-8)15-3/h6-7,9H,4-5,14H2,1-3H3
InChIKeyMKMXKUOKZCYPOA-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4,6-dimethylphenyl)butan-1-amine
CID 84805272
3-(4-aminobutan-2-yl)-4-bromo-2-fluoro-6-methoxyphenol
CID 117471634
3-[2,4-dimethoxy-6-(methoxymethyl)phenyl]butan-1-amine
CID 117386595
3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491312
2-(6-bromo-3,4-dimethoxy-2-methylphenyl)propan-1-amine
CID 117465253
2-(4-aminobutan-2-yl)-4-bromo-5-methoxyphenol
CID 117437677
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
CID 171235550
3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
CID 117486791
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-(4-aminobutan-2-yl)-5-bromo-4-fluoro-2-methoxyphenol
CID 117471638
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
2-(1-aminopropan-2-yl)-3-bromo-5-methylphenol
CID 84802476

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine?
The IUPAC name of 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine (CID 84809713) is 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine is COc1cc(C)cc(Br)c1C(C)CCN.
What is the InChIKey of 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine?
The InChIKey is MKMXKUOKZCYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-8-6-10(13)12(9(2)4-5-14)11(7-8)15-3/h6-7,9H,4-5,14H2,1-3H3.
What are the key properties of 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine?
3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine is sourced from PubChem (CID 84809713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).