2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile

C14H20N2 — CID 143380773

IUPAC2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile
SMILESC=C(C#N)CCNC1=CC(C)(C)CC=C1C
InChIInChI=1S/C14H20N2/c1-11(10-15)6-8-16-13-9-14(3,4)7-5-12(13)2/h5,9,16H,1,6-8H2,2-4H3
InChIKeyPKKBVBHZVXXXGG-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.31
Rot. Bonds4

About 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile

2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile (PubChem CID 143380773) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile.

Molecular Properties

Compound Name2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile
PubChem CID143380773
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile
SMILESC=C(C#N)CCNC1=CC(C)(C)CC=C1C
InChIInChI=1S/C14H20N2/c1-11(10-15)6-8-16-13-9-14(3,4)7-5-12(13)2/h5,9,16H,1,6-8H2,2-4H3
InChIKeyPKKBVBHZVXXXGG-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile?
The IUPAC name of 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile (CID 143380773) is 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile.
What is the SMILES notation for 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile?
The canonical SMILES for 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile is C=C(C#N)CCNC1=CC(C)(C)CC=C1C.
What is the InChIKey of 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile?
The InChIKey is PKKBVBHZVXXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11(10-15)6-8-16-13-9-14(3,4)7-5-12(13)2/h5,9,16H,1,6-8H2,2-4H3.
What are the key properties of 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile?
2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile is sourced from PubChem (CID 143380773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).