2-(pentan-3-ylamino)cyclohexane-1-carbonitrile

C12H22N2 — CID 62742381

IUPAC2-(pentan-3-ylamino)cyclohexane-1-carbonitrile
SMILESCCC(CC)NC1CCCCC1C#N
InChIInChI=1S/C12H22N2/c1-3-11(4-2)14-12-8-6-5-7-10(12)9-13/h10-12,14H,3-8H2,1-2H3
InChIKeyROLFXTUFJAEXTR-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.85
Rot. Bonds4

About 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile

2-(pentan-3-ylamino)cyclohexane-1-carbonitrile (PubChem CID 62742381) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(pentan-3-ylamino)cyclohexane-1-carbonitrile
PubChem CID62742381
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-(pentan-3-ylamino)cyclohexane-1-carbonitrile
SMILESCCC(CC)NC1CCCCC1C#N
InChIInChI=1S/C12H22N2/c1-3-11(4-2)14-12-8-6-5-7-10(12)9-13/h10-12,14H,3-8H2,1-2H3
InChIKeyROLFXTUFJAEXTR-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile (CID 62742381) is 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile is CCC(CC)NC1CCCCC1C#N.
What is the InChIKey of 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is ROLFXTUFJAEXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-11(4-2)14-12-8-6-5-7-10(12)9-13/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile?
2-(pentan-3-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 194.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-3-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62742381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).