2-[[(2-bromophenyl)methylamino]methyl]butanenitrile

C12H15BrN2 — CID 115253867

IUPAC2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-2-10(7-14)8-15-9-11-5-3-4-6-12(11)13/h3-6,10,15H,2,8-9H2,1H3
InChIKeyZGZGECUXOGFWGU-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.09
Rot. Bonds5

About 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile

2-[[(2-bromophenyl)methylamino]methyl]butanenitrile (PubChem CID 115253867) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
PubChem CID115253867
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccccc1Br
InChIInChI=1S/C12H15BrN2/c1-2-10(7-14)8-15-9-11-5-3-4-6-12(11)13/h3-6,10,15H,2,8-9H2,1H3
InChIKeyZGZGECUXOGFWGU-UHFFFAOYSA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914
N-[(2-bromophenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255045
N-[(2-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65023948
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
1-N-[(2-bromophenyl)methyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 43110730
2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
CID 115253828
2-[(2-bromophenyl)methylamino]-2-methylpropanenitrile
CID 115129371
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[(2-bromophenyl)methylamino]-N-(cyanomethyl)acetamide
CID 61401918
2-bromo-6-[(2-ethylbutylamino)methyl]phenol
CID 115616914
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile (CID 115253867) is 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile is CCC(C#N)CNCc1ccccc1Br.
What is the InChIKey of 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile?
The InChIKey is ZGZGECUXOGFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-2-10(7-14)8-15-9-11-5-3-4-6-12(11)13/h3-6,10,15H,2,8-9H2,1H3.
What are the key properties of 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile?
2-[[(2-bromophenyl)methylamino]methyl]butanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methylamino]methyl]butanenitrile is sourced from PubChem (CID 115253867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).