ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile

C11H22N2 — CID 171515513

IUPACethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC.CC(C)CN1CCC(C#N)C1
InChIInChI=1S/C9H16N2.C2H6/c1-8(2)6-11-4-3-9(5-10)7-11;1-2/h8-9H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyIYHUUPVUABGJIK-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.51
Rot. Bonds2

About ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile

ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 171515513) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
PubChem CID171515513
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Nameethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile
SMILESCC.CC(C)CN1CCC(C#N)C1
InChIInChI=1S/C9H16N2.C2H6/c1-8(2)6-11-4-3-9(5-10)7-11;1-2/h8-9H,3-4,6-7H2,1-2H3;1-2H3
InChIKeyIYHUUPVUABGJIK-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropyl)piperidine-4-carbonitrile
CID 39236120
1-(3-methylbutyl)azepane-4-carbonitrile
CID 118000507
ethane;1-ethylpiperidine-4-carbonitrile
CID 178029721
1-(4-methylpentyl)piperidine-3-carbonitrile
CID 83156656
1-methyl-4-(2-methylpropyl)piperazine-2-carbonitrile
CID 126991367
3-chloro-1-(2-methylpropyl)pyrrolidine
CID 19819767
1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyrrolidin-3-yl]piperazine
CID 155459870
(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-ol
CID 176977042
1-(2-hydroxybutyl)piperidine-4-carbonitrile
CID 63631900
2-(4-cyanopiperidin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 48966293
1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]piperidine-3-carbonitrile
CID 135098483
(3R)-1-methylpyrrolidine-3-carbonitrile
CID 67523043

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile (CID 171515513) is ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile is CC.CC(C)CN1CCC(C#N)C1.
What is the InChIKey of ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is IYHUUPVUABGJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C2H6/c1-8(2)6-11-4-3-9(5-10)7-11;1-2/h8-9H,3-4,6-7H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile?
ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 182.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 171515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).