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

C13H20BrNO — CID 62725314

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-13(2,9-15)8-10-5-6-12(16-3)11(14)7-10/h5-7H,4,8-9,15H2,1-3H3
InChIKeyCHNKDAXGDXPRGE-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.38
Rot. Bonds5

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

2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine (PubChem CID 62725314) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine
PubChem CID62725314
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-4-13(2,9-15)8-10-5-6-12(16-3)11(14)7-10/h5-7H,4,8-9,15H2,1-3H3
InChIKeyCHNKDAXGDXPRGE-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-2-methylpropan-2-amine
CID 113493311
2-[(3-bromo-4-methoxyphenyl)methyl]-N,2-diethylbutan-1-amine
CID 63508796
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
3-(aminomethyl)-4-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 66091190
2-(aminomethyl)-3-(3-bromo-4-methoxyphenyl)-2-phenylpropan-1-ol
CID 106508119
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
CID 66049589
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 63411408
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
CID 60675101
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine (CID 62725314) is 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine is CCC(C)(CN)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine?
The InChIKey is CHNKDAXGDXPRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-13(2,9-15)8-10-5-6-12(16-3)11(14)7-10/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine?
2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 62725314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).