2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile

C12H15BrN2 — CID 115130320

IUPAC2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
SMILESCc1ccc(Br)cc1CN(C)C(C)C#N
InChIInChI=1S/C12H15BrN2/c1-9-4-5-12(13)6-11(9)8-15(3)10(2)7-14/h4-6,10H,8H2,1-3H3
InChIKeyJJOHRXZGURMWRS-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.10
Rot. Bonds3

About 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile

2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile (PubChem CID 115130320) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
PubChem CID115130320
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
SMILESCc1ccc(Br)cc1CN(C)C(C)C#N
InChIInChI=1S/C12H15BrN2/c1-9-4-5-12(13)6-11(9)8-15(3)10(2)7-14/h4-6,10H,8H2,1-3H3
InChIKeyJJOHRXZGURMWRS-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138236
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
N-(bromomethyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 115262115
N-[2-(5-bromo-2-methylphenyl)ethyl]-2-cyano-N,3-dimethylbutanamide
CID 115188674
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252546
2-(5-bromo-2-methylphenyl)-3-methylbutanenitrile
CID 116964665
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile (CID 115130320) is 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile is Cc1ccc(Br)cc1CN(C)C(C)C#N.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile?
The InChIKey is JJOHRXZGURMWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-9-4-5-12(13)6-11(9)8-15(3)10(2)7-14/h4-6,10H,8H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile?
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115130320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).