3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile

C13H20N2 — CID 96525238

IUPAC3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile
SMILESN#CCCN(CC1CC1)[C@@H]1C=CCCC1
InChIInChI=1S/C13H20N2/c14-9-4-10-15(11-12-7-8-12)13-5-2-1-3-6-13/h2,5,12-13H,1,3-4,6-8,10-11H2/t13-/m1/s1
InChIKeyYEDSSGUUMACNFF-CYBMUJFWSA-N
MW204.32 g/mol
LogP2.72
Rot. Bonds5

About 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile

3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile (PubChem CID 96525238) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile
PubChem CID96525238
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile
SMILESN#CCCN(CC1CC1)[C@@H]1C=CCCC1
InChIInChI=1S/C13H20N2/c14-9-4-10-15(11-12-7-8-12)13-5-2-1-3-6-13/h2,5,12-13H,1,3-4,6-8,10-11H2/t13-/m1/s1
InChIKeyYEDSSGUUMACNFF-CYBMUJFWSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile (CID 96525238) is 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile is N#CCCN(CC1CC1)[C@@H]1C=CCCC1.
What is the InChIKey of 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile?
The InChIKey is YEDSSGUUMACNFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N2/c14-9-4-10-15(11-12-7-8-12)13-5-2-1-3-6-13/h2,5,12-13H,1,3-4,6-8,10-11H2/t13-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile?
3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile has a molecular weight of 204.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohex-2-en-1-yl]-(cyclopropylmethyl)amino]propanenitrile is sourced from PubChem (CID 96525238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).