3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline

C12H18BrNO — CID 102673341

IUPAC3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
SMILESCOCC(C)CNc1cc(C)cc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-9-4-11(13)6-12(5-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyHJGYQCLKLAVUPS-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.45
Rot. Bonds5

About 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline

3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline (PubChem CID 102673341) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
PubChem CID102673341
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
SMILESCOCC(C)CNc1cc(C)cc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-9-4-11(13)6-12(5-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyHJGYQCLKLAVUPS-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
CID 116501289
3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
1-(3-bromo-5-methylanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 107583006
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
1-(3-bromo-5-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107583341
3,5-dibromo-N-(2-methylpropyl)aniline
CID 154120132
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256
3-bromo-5-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876485
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
3-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116500847

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline?
The IUPAC name of 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline (CID 102673341) is 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline.
What is the SMILES notation for 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline?
The canonical SMILES for 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline is COCC(C)CNc1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline?
The InChIKey is HJGYQCLKLAVUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-4-11(13)6-12(5-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline?
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline has a molecular weight of 272.19 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline is sourced from PubChem (CID 102673341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).