3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine

C12H18BrNO — CID 107285213

IUPAC3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)COc1cc(Br)ccc1C
InChIInChI=1S/C12H18BrNO/c1-9(7-14-3)8-15-12-6-11(13)5-4-10(12)2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyWDYZOMUQHNNKNR-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.99
Rot. Bonds5

About 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine

3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine (PubChem CID 107285213) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
PubChem CID107285213
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)COc1cc(Br)ccc1C
InChIInChI=1S/C12H18BrNO/c1-9(7-14-3)8-15-12-6-11(13)5-4-10(12)2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyWDYZOMUQHNNKNR-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-fluorophenoxy)-N,2-dimethylpropan-1-amine
CID 114674436
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
3-(2-chloro-4-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 62672408
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
3-(2-fluoro-5-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 64855623
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
3-(5-bromo-2-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 114674448

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine?
The IUPAC name of 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine (CID 107285213) is 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine is CNCC(C)COc1cc(Br)ccc1C.
What is the InChIKey of 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine?
The InChIKey is WDYZOMUQHNNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(7-14-3)8-15-12-6-11(13)5-4-10(12)2/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine?
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-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 3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 107285213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).