3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile

C15H21BrN2O — CID 116910004

IUPAC3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(CC#N)N(C)C
InChIInChI=1S/C15H21BrN2O/c1-9-10(2)15(19-6)13(11(3)14(9)16)12(7-8-17)18(4)5/h12H,7H2,1-6H3
InChIKeyNKYNPVIMFSNODO-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.90
Rot. Bonds4

About 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile

3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile (PubChem CID 116910004) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
PubChem CID116910004
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(CC#N)N(C)C
InChIInChI=1S/C15H21BrN2O/c1-9-10(2)15(19-6)13(11(3)14(9)16)12(7-8-17)18(4)5/h12H,7H2,1-6H3
InChIKeyNKYNPVIMFSNODO-UHFFFAOYSA-N
XLogP3.90
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116855759
4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116940096
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
CID 116952703
3-(dimethylamino)-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116909948
1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116943037
4-(dimethylamino)-4-(2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116910149
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
CID 115129934
2,3-diamino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116942465
2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
CID 115130465
3-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116848856
4-(dimethylamino)-4-(4-methoxy-2,3,5-trimethylphenyl)butanenitrile
CID 116910085
5-bromo-N-(hydrazinylmethyl)-2-methoxy-N,3,4,6-tetramethylaniline
CID 115260712

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile?
The IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile (CID 116910004) is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile?
The canonical SMILES for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile is COc1c(C)c(C)c(Br)c(C)c1C(CC#N)N(C)C.
What is the InChIKey of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile?
The InChIKey is NKYNPVIMFSNODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-9-10(2)15(19-6)13(11(3)14(9)16)12(7-8-17)18(4)5/h12H,7H2,1-6H3.
What are the key properties of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile?
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile has a molecular weight of 325.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile is sourced from PubChem (CID 116910004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).