2-[2-cyanopropyl(methyl)amino]benzonitrile

C12H13N3 — CID 60966613

IUPAC2-[2-cyanopropyl(methyl)amino]benzonitrile
SMILESCC(C#N)CN(C)c1ccccc1C#N
InChIInChI=1S/C12H13N3/c1-10(7-13)9-15(2)12-6-4-3-5-11(12)8-14/h3-6,10H,9H2,1-2H3
InChIKeyBXVLRWNTBKMJBZ-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.15
Rot. Bonds3

About 2-[2-cyanopropyl(methyl)amino]benzonitrile

2-[2-cyanopropyl(methyl)amino]benzonitrile (PubChem CID 60966613) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-[2-cyanopropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[2-cyanopropyl(methyl)amino]benzonitrile
PubChem CID60966613
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-[2-cyanopropyl(methyl)amino]benzonitrile
SMILESCC(C#N)CN(C)c1ccccc1C#N
InChIInChI=1S/C12H13N3/c1-10(7-13)9-15(2)12-6-4-3-5-11(12)8-14/h3-6,10H,9H2,1-2H3
InChIKeyBXVLRWNTBKMJBZ-UHFFFAOYSA-N
XLogP2.15
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
2-[9-bromononyl(methyl)amino]benzonitrile
CID 105343840
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 61372789
2-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494134
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzonitrile
CID 105417896

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanopropyl(methyl)amino]benzonitrile?
The IUPAC name of 2-[2-cyanopropyl(methyl)amino]benzonitrile (CID 60966613) is 2-[2-cyanopropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-[2-cyanopropyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-[2-cyanopropyl(methyl)amino]benzonitrile is CC(C#N)CN(C)c1ccccc1C#N.
What is the InChIKey of 2-[2-cyanopropyl(methyl)amino]benzonitrile?
The InChIKey is BXVLRWNTBKMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-10(7-13)9-15(2)12-6-4-3-5-11(12)8-14/h3-6,10H,9H2,1-2H3.
What are the key properties of 2-[2-cyanopropyl(methyl)amino]benzonitrile?
2-[2-cyanopropyl(methyl)amino]benzonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanopropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 60966613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).