5-(azocan-1-yl)pentanenitrile

C12H22N2 — CID 60688798

IUPAC5-(azocan-1-yl)pentanenitrile
SMILESN#CCCCCN1CCCCCCC1
InChIInChI=1S/C12H22N2/c13-9-5-4-8-12-14-10-6-2-1-3-7-11-14/h1-8,10-12H2
InChIKeyVPMRDEFXJSTMTF-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.95
Rot. Bonds4

About 5-(azocan-1-yl)pentanenitrile

5-(azocan-1-yl)pentanenitrile (PubChem CID 60688798) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-(azocan-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(azocan-1-yl)pentanenitrile
PubChem CID60688798
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name5-(azocan-1-yl)pentanenitrile
SMILESN#CCCCCN1CCCCCCC1
InChIInChI=1S/C12H22N2/c13-9-5-4-8-12-14-10-6-2-1-3-7-11-14/h1-8,10-12H2
InChIKeyVPMRDEFXJSTMTF-UHFFFAOYSA-N
XLogP2.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 60688742
5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pentanenitrile
CID 62996721
5-(4-piperidin-1-ylpiperidin-1-yl)pentanenitrile
CID 54966168
5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
CID 107404558
4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
CID 82531224
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
5-[4-(hydroxymethyl)piperidin-1-yl]pentanenitrile
CID 53418278
5-[4-(2-ethoxyethyl)piperazin-1-yl]pentanenitrile
CID 56778759
5-(4-butan-2-ylpiperazin-1-yl)pentanenitrile
CID 62774224
1-(4-cyanobutyl)-N-methylpiperidine-4-carboxamide
CID 55136373
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768

Frequently Asked Questions

What is the IUPAC name of 5-(azocan-1-yl)pentanenitrile?
The IUPAC name of 5-(azocan-1-yl)pentanenitrile (CID 60688798) is 5-(azocan-1-yl)pentanenitrile.
What is the SMILES notation for 5-(azocan-1-yl)pentanenitrile?
The canonical SMILES for 5-(azocan-1-yl)pentanenitrile is N#CCCCCN1CCCCCCC1.
What is the InChIKey of 5-(azocan-1-yl)pentanenitrile?
The InChIKey is VPMRDEFXJSTMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c13-9-5-4-8-12-14-10-6-2-1-3-7-11-14/h1-8,10-12H2.
What are the key properties of 5-(azocan-1-yl)pentanenitrile?
5-(azocan-1-yl)pentanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocan-1-yl)pentanenitrile is sourced from PubChem (CID 60688798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).