3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile

C18H32N2 — CID 70382557

IUPAC3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile
SMILESC=CC(CCCCCCC)NC1CCCCC(C#N)C1
InChIInChI=1S/C18H32N2/c1-3-5-6-7-8-12-17(4-2)20-18-13-10-9-11-16(14-18)15-19/h4,16-18,20H,2-3,5-14H2,1H3
InChIKeyGAHMQUOLXFRIRA-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.96
Rot. Bonds9

About 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile

3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile (PubChem CID 70382557) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile
PubChem CID70382557
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile
SMILESC=CC(CCCCCCC)NC1CCCCC(C#N)C1
InChIInChI=1S/C18H32N2/c1-3-5-6-7-8-12-17(4-2)20-18-13-10-9-11-16(14-18)15-19/h4,16-18,20H,2-3,5-14H2,1H3
InChIKeyGAHMQUOLXFRIRA-UHFFFAOYSA-N
XLogP4.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile
CID 10930682
3-[(1-Ethylcyclohexyl)amino]pent-4-enenitrile
CID 67325476
2-[[[(Z)-heptadec-8-enyl]amino]methyl]heptanenitrile
CID 88465063
1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine
CID 88672437
N-(4,6-dimethylheptyl)-6-methylnon-1-en-5-amine
CID 123788596
7-methyl-N-(3-methylpentan-2-yl)non-8-en-2-amine
CID 123945560
4-ethenyl-N-ethyl-6,11-dimethylpentadecan-2-amine
CID 129077200
(Z)-9-amino-2-ethyl-7-(3-methylbut-3-en-2-ylamino)-5-prop-2-enyldec-7-enenitrile
CID 130181476
6,8-diethyl-N-hexan-2-yl-4-methyl-5-pentan-2-yldec-1-en-3-amine
CID 138564271
3-(3,4-Dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile
CID 155031119
N-[[5-(aminomethyl)-2-methylcycloheptyl]methyl]oct-1-en-4-amine
CID 155694685
N-[(3R)-hept-1-en-3-yl]-2,5-dimethylheptan-1-amine
CID 156184650

Frequently Asked Questions

What is the IUPAC name of 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile (CID 70382557) is 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile is C=CC(CCCCCCC)NC1CCCCC(C#N)C1.
What is the InChIKey of 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile?
The InChIKey is GAHMQUOLXFRIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-3-5-6-7-8-12-17(4-2)20-18-13-10-9-11-16(14-18)15-19/h4,16-18,20H,2-3,5-14H2,1H3.
What are the key properties of 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile?
3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile has a molecular weight of 276.47 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dec-1-en-3-ylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 70382557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).