2-(1-cyanopropylamino)-6-methylbenzonitrile

C12H13N3 — CID 107804258

IUPAC2-(1-cyanopropylamino)-6-methylbenzonitrile
SMILESCCC(C#N)Nc1cccc(C)c1C#N
InChIInChI=1S/C12H13N3/c1-3-10(7-13)15-12-6-4-5-9(2)11(12)8-14/h4-6,10,15H,3H2,1-2H3
InChIKeyPHJISHVUKPCUGI-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.58
Rot. Bonds3

About 2-(1-cyanopropylamino)-6-methylbenzonitrile

2-(1-cyanopropylamino)-6-methylbenzonitrile (PubChem CID 107804258) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(1-cyanopropylamino)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(1-cyanopropylamino)-6-methylbenzonitrile
PubChem CID107804258
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(1-cyanopropylamino)-6-methylbenzonitrile
SMILESCCC(C#N)Nc1cccc(C)c1C#N
InChIInChI=1S/C12H13N3/c1-3-10(7-13)15-12-6-4-5-9(2)11(12)8-14/h4-6,10,15H,3H2,1-2H3
InChIKeyPHJISHVUKPCUGI-UHFFFAOYSA-N
XLogP2.58
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanopropylamino)-6-methylbenzonitrile?
The IUPAC name of 2-(1-cyanopropylamino)-6-methylbenzonitrile (CID 107804258) is 2-(1-cyanopropylamino)-6-methylbenzonitrile.
What is the SMILES notation for 2-(1-cyanopropylamino)-6-methylbenzonitrile?
The canonical SMILES for 2-(1-cyanopropylamino)-6-methylbenzonitrile is CCC(C#N)Nc1cccc(C)c1C#N.
What is the InChIKey of 2-(1-cyanopropylamino)-6-methylbenzonitrile?
The InChIKey is PHJISHVUKPCUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-3-10(7-13)15-12-6-4-5-9(2)11(12)8-14/h4-6,10,15H,3H2,1-2H3.
What are the key properties of 2-(1-cyanopropylamino)-6-methylbenzonitrile?
2-(1-cyanopropylamino)-6-methylbenzonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanopropylamino)-6-methylbenzonitrile is sourced from PubChem (CID 107804258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).