3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine

C12H21NO — CID 65172158

IUPAC3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine
SMILESNC1C=C(CC2CCOCC2)CCC1
InChIInChI=1S/C12H21NO/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10/h9-10,12H,1-8,13H2
InChIKeyVFJHYHYJVOGGBF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.24
Rot. Bonds2

About 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine

3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine (PubChem CID 65172158) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine
PubChem CID65172158
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine
SMILESNC1C=C(CC2CCOCC2)CCC1
InChIInChI=1S/C12H21NO/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10/h9-10,12H,1-8,13H2
InChIKeyVFJHYHYJVOGGBF-UHFFFAOYSA-N
XLogP2.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.24
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-(oxan-4-ylmethyl)cyclohex-2-en-1-amine?
The IUPAC name of 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine (CID 65172158) is 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine?
The canonical SMILES for 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine is NC1C=C(CC2CCOCC2)CCC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine?
The InChIKey is VFJHYHYJVOGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10/h9-10,12H,1-8,13H2.
What are the key properties of 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine?
3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 65172158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).