4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile

C10H14N2 — CID 163658397

IUPAC4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESCNCCC1=CC=C(C#N)CC1
InChIInChI=1S/C10H14N2/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4,12H,3,5-7H2,1H3
InChIKeyISFRMSIVYHLQFH-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.77
Rot. Bonds3

About 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile

4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163658397) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID163658397
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESCNCCC1=CC=C(C#N)CC1
InChIInChI=1S/C10H14N2/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4,12H,3,5-7H2,1H3
InChIKeyISFRMSIVYHLQFH-UHFFFAOYSA-N
XLogP1.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile (CID 163658397) is 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile is CNCCC1=CC=C(C#N)CC1.
What is the InChIKey of 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is ISFRMSIVYHLQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2,4,12H,3,5-7H2,1H3.
What are the key properties of 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile?
4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163658397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).