3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

C13H19N3 — CID 102816217

IUPAC3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(C)CCNc1cccc(C#N)c1
InChIInChI=1S/C13H19N3/c1-11(2)16(3)8-7-15-13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyPCSPCFNANPQCLS-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (PubChem CID 102816217) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
PubChem CID102816217
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(C)CCNc1cccc(C#N)c1
InChIInChI=1S/C13H19N3/c1-11(2)16(3)8-7-15-13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,7-8H2,1-3H3
InChIKeyPCSPCFNANPQCLS-UHFFFAOYSA-N
XLogP2.31
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
2-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbonitrile
CID 62642744
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
3-(4-aminobutylamino)benzonitrile
CID 94253346

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (CID 102816217) is 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The canonical SMILES for 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is CC(C)N(C)CCNc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The InChIKey is PCSPCFNANPQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11(2)16(3)8-7-15-13-6-4-5-12(9-13)10-14/h4-6,9,11,15H,7-8H2,1-3H3.
What are the key properties of 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 102816217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).