2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane

C15H30N2 — CID 177140895

IUPAC2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane
SMILESCC.CC.CC1=C(C)CC(N(C)CC#N)CC1
InChIInChI=1S/C11H18N2.2C2H6/c1-9-4-5-11(8-10(9)2)13(3)7-6-12;2*1-2/h11H,4-5,7-8H2,1-3H3;2*1-2H3
InChIKeyLNPICDPAPNGOOC-UHFFFAOYSA-N
MW238.42 g/mol
LogP4.38
Rot. Bonds2

About 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane

2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane (PubChem CID 177140895) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane
PubChem CID177140895
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane
SMILESCC.CC.CC1=C(C)CC(N(C)CC#N)CC1
InChIInChI=1S/C11H18N2.2C2H6/c1-9-4-5-11(8-10(9)2)13(3)7-6-12;2*1-2/h11H,4-5,7-8H2,1-3H3;2*1-2H3
InChIKeyLNPICDPAPNGOOC-UHFFFAOYSA-N
XLogP4.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane?
The IUPAC name of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane (CID 177140895) is 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane.
What is the SMILES notation for 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane?
The canonical SMILES for 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane is CC.CC.CC1=C(C)CC(N(C)CC#N)CC1.
What is the InChIKey of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane?
The InChIKey is LNPICDPAPNGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.2C2H6/c1-9-4-5-11(8-10(9)2)13(3)7-6-12;2*1-2/h11H,4-5,7-8H2,1-3H3;2*1-2H3.
What are the key properties of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane?
2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane has a molecular weight of 238.42 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile;ethane is sourced from PubChem (CID 177140895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).