3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile

C11H18N2 — CID 10930682

IUPAC3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile
SMILESCCN[C@@H]1C=C[C@@H](CCC#N)CC1
InChIInChI=1S/C11H18N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7,10-11,13H,2-4,6,8H2,1H3/t10-,11-/m1/s1
InChIKeyNDAWGEDGXHFCJF-GHMZBOCLSA-N
MW178.28 g/mol
LogP2.23
Rot. Bonds4

About 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile

3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile (PubChem CID 10930682) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile
PubChem CID10930682
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile
SMILESCCN[C@@H]1C=C[C@@H](CCC#N)CC1
InChIInChI=1S/C11H18N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7,10-11,13H,2-4,6,8H2,1H3/t10-,11-/m1/s1
InChIKeyNDAWGEDGXHFCJF-GHMZBOCLSA-N
XLogP2.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile?
The IUPAC name of 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile (CID 10930682) is 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile?
The canonical SMILES for 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile is CCN[C@@H]1C=C[C@@H](CCC#N)CC1.
What is the InChIKey of 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile?
The InChIKey is NDAWGEDGXHFCJF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5,7,10-11,13H,2-4,6,8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile?
3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile has a molecular weight of 178.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-4-(ethylamino)cyclohex-2-en-1-yl]propanenitrile is sourced from PubChem (CID 10930682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).