5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile

C16H24N2 — CID 67828649

IUPAC5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile
SMILESC=CCC1(C#N)CC(N)CC(CC=C)(CC=C)C1
InChIInChI=1S/C16H24N2/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14H,1-3,7-12,18H2
InChIKeyRDDRVKQPYRKMGE-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.72
Rot. Bonds6

About 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile

5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile (PubChem CID 67828649) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile
PubChem CID67828649
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile
SMILESC=CCC1(C#N)CC(N)CC(CC=C)(CC=C)C1
InChIInChI=1S/C16H24N2/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14H,1-3,7-12,18H2
InChIKeyRDDRVKQPYRKMGE-UHFFFAOYSA-N
XLogP3.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile?
The IUPAC name of 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile (CID 67828649) is 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile is C=CCC1(C#N)CC(N)CC(CC=C)(CC=C)C1.
What is the InChIKey of 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile?
The InChIKey is RDDRVKQPYRKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-4-7-15(8-5-2)10-14(18)11-16(12-15,13-17)9-6-3/h4-6,14H,1-3,7-12,18H2.
What are the key properties of 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile?
5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile has a molecular weight of 244.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3,3-tris(prop-2-enyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 67828649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).