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

C11H18N2 — CID 177140896

IUPAC2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile
SMILESCC1=C(C)CC(N(C)CC#N)CC1
InChIInChI=1S/C11H18N2/c1-9-4-5-11(8-10(9)2)13(3)7-6-12/h11H,4-5,7-8H2,1-3H3
InChIKeyJKWIHLPUMSJSHD-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.33
Rot. Bonds2

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

2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile (PubChem CID 177140896) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile
PubChem CID177140896
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile
SMILESCC1=C(C)CC(N(C)CC#N)CC1
InChIInChI=1S/C11H18N2/c1-9-4-5-11(8-10(9)2)13(3)7-6-12/h11H,4-5,7-8H2,1-3H3
InChIKeyJKWIHLPUMSJSHD-UHFFFAOYSA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.33
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?
The IUPAC name of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile (CID 177140896) is 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile.
What is the SMILES notation for 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile?
The canonical SMILES for 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile is CC1=C(C)CC(N(C)CC#N)CC1.
What is the InChIKey of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile?
The InChIKey is JKWIHLPUMSJSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9-4-5-11(8-10(9)2)13(3)7-6-12/h11H,4-5,7-8H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile?
2-[(3,4-dimethylcyclohex-3-en-1-yl)-methylamino]acetonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.33, 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 is sourced from PubChem (CID 177140896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).