2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile

C12H18N2 — CID 70638410

IUPAC2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile
SMILESCCC1(C)C=CC=C(NC(C)C#N)C1
InChIInChI=1S/C12H18N2/c1-4-12(3)7-5-6-11(8-12)14-10(2)9-13/h5-7,10,14H,4,8H2,1-3H3
InChIKeyXWFQZEAMMHOYAY-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.75
Rot. Bonds3

About 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile

2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile (PubChem CID 70638410) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile
PubChem CID70638410
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile
SMILESCCC1(C)C=CC=C(NC(C)C#N)C1
InChIInChI=1S/C12H18N2/c1-4-12(3)7-5-6-11(8-12)14-10(2)9-13/h5-7,10,14H,4,8H2,1-3H3
InChIKeyXWFQZEAMMHOYAY-UHFFFAOYSA-N
XLogP2.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile?
The IUPAC name of 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile (CID 70638410) is 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile.
What is the SMILES notation for 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile?
The canonical SMILES for 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile is CCC1(C)C=CC=C(NC(C)C#N)C1.
What is the InChIKey of 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile?
The InChIKey is XWFQZEAMMHOYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-12(3)7-5-6-11(8-12)14-10(2)9-13/h5-7,10,14H,4,8H2,1-3H3.
What are the key properties of 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile?
2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile has a molecular weight of 190.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-5-methylcyclohexa-1,3-dien-1-yl)amino]propanenitrile is sourced from PubChem (CID 70638410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).