2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile

C14H19BrN2 — CID 116913837

IUPAC2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(c1ccccc1Br)N(C)C
InChIInChI=1S/C14H19BrN2/c1-10(2)12(9-16)14(17(3)4)11-7-5-6-8-13(11)15/h5-8,10,12,14H,1-4H3
InChIKeyYYIFJSWCUKCCAY-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.85
Rot. Bonds4

About 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile

2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile (PubChem CID 116913837) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile
PubChem CID116913837
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(c1ccccc1Br)N(C)C
InChIInChI=1S/C14H19BrN2/c1-10(2)12(9-16)14(17(3)4)11-7-5-6-8-13(11)15/h5-8,10,12,14H,1-4H3
InChIKeyYYIFJSWCUKCCAY-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913535
3-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]propanenitrile
CID 55022343
1-(2-bromophenyl)-1-N-methyl-1-N-(3-methylbutan-2-yl)propane-1,2-diamine
CID 55022491
2-(2-bromophenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151503
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
2-(2-bromophenyl)-2-methoxyacetonitrile
CID 66070289
1-[[2-amino-1-(2-bromophenyl)propyl]-methylamino]-2-methylpropan-2-ol
CID 79384269
(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
1-(2-bromophenyl)-1-N-butan-2-yl-1-N-methylpropane-1,2-diamine
CID 55022779
3-(2-bromophenyl)-2,2-difluoro-3-hydroxypropanenitrile
CID 62706757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile (CID 116913837) is 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile is CC(C)C(C#N)C(c1ccccc1Br)N(C)C.
What is the InChIKey of 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile?
The InChIKey is YYIFJSWCUKCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-10(2)12(9-16)14(17(3)4)11-7-5-6-8-13(11)15/h5-8,10,12,14H,1-4H3.
What are the key properties of 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile?
2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile has a molecular weight of 295.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-(dimethylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116913837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).