2-[9-bromononyl(methyl)amino]benzonitrile

C17H25BrN2 — CID 105343840

IUPAC2-[9-bromononyl(methyl)amino]benzonitrile
SMILESCN(CCCCCCCCCBr)c1ccccc1C#N
InChIInChI=1S/C17H25BrN2/c1-20(17-12-8-7-11-16(17)15-19)14-10-6-4-2-3-5-9-13-18/h7-8,11-12H,2-6,9-10,13-14H2,1H3
InChIKeyOVQXHPMCSBIPMB-UHFFFAOYSA-N
MW337.31 g/mol
LogP5.12
Rot. Bonds10

About 2-[9-bromononyl(methyl)amino]benzonitrile

2-[9-bromononyl(methyl)amino]benzonitrile (PubChem CID 105343840) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[9-bromononyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[9-bromononyl(methyl)amino]benzonitrile
PubChem CID105343840
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name2-[9-bromononyl(methyl)amino]benzonitrile
SMILESCN(CCCCCCCCCBr)c1ccccc1C#N
InChIInChI=1S/C17H25BrN2/c1-20(17-12-8-7-11-16(17)15-19)14-10-6-4-2-3-5-9-13-18/h7-8,11-12H,2-6,9-10,13-14H2,1H3
InChIKeyOVQXHPMCSBIPMB-UHFFFAOYSA-N
XLogP5.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
Benzenamine, N,N-diethyl-2-methyl-
CID 69075
3-(4-(Dimethylamino)phenyl)-2-phenylacrylonitrile
CID 5377203
2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736
2-Piperidin-1-yl-benzonitrile
CID 2774355
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134
2-(1,2-Dimethylquinolin-4-ylidene)propanedinitrile
CID 268605
trans-4-(Diethylamino)cinnamonitrile
CID 6118722
3-(Dimethylamino)benzonitrile
CID 3453879
Propanedinitrile, 2-[[4-[ethyl(phenylmethyl)amino]phenyl]methylene]-
CID 17545865
2-[(2E)-2-(1,4-dimethylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 1910761

Frequently Asked Questions

What is the IUPAC name of 2-[9-bromononyl(methyl)amino]benzonitrile?
The IUPAC name of 2-[9-bromononyl(methyl)amino]benzonitrile (CID 105343840) is 2-[9-bromononyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-[9-bromononyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-[9-bromononyl(methyl)amino]benzonitrile is CN(CCCCCCCCCBr)c1ccccc1C#N.
What is the InChIKey of 2-[9-bromononyl(methyl)amino]benzonitrile?
The InChIKey is OVQXHPMCSBIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-20(17-12-8-7-11-16(17)15-19)14-10-6-4-2-3-5-9-13-18/h7-8,11-12H,2-6,9-10,13-14H2,1H3.
What are the key properties of 2-[9-bromononyl(methyl)amino]benzonitrile?
2-[9-bromononyl(methyl)amino]benzonitrile has a molecular weight of 337.31 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-bromononyl(methyl)amino]benzonitrile is sourced from PubChem (CID 105343840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).