ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine

C12H23NO — CID 177317648

IUPACethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine
SMILESCC.CC1=CCC(NC2COC2)CC1
InChIInChI=1S/C10H17NO.C2H6/c1-8-2-4-9(5-3-8)11-10-6-12-7-10;1-2/h2,9-11H,3-7H2,1H3;1-2H3
InChIKeyRTGRUDOJFJKQEF-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.50
Rot. Bonds2

About ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine

ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine (PubChem CID 177317648) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine.

Molecular Properties

Compound Nameethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine
PubChem CID177317648
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine
SMILESCC.CC1=CCC(NC2COC2)CC1
InChIInChI=1S/C10H17NO.C2H6/c1-8-2-4-9(5-3-8)11-10-6-12-7-10;1-2/h2,9-11H,3-7H2,1H3;1-2H3
InChIKeyRTGRUDOJFJKQEF-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.50
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 ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine?
The IUPAC name of ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine (CID 177317648) is ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine.
What is the SMILES notation for ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine?
The canonical SMILES for ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine is CC.CC1=CCC(NC2COC2)CC1.
What is the InChIKey of ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine?
The InChIKey is RTGRUDOJFJKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-8-2-4-9(5-3-8)11-10-6-12-7-10;1-2/h2,9-11H,3-7H2,1H3;1-2H3.
What are the key properties of ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine?
ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine has a molecular weight of 197.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-methylcyclohex-3-en-1-yl)oxetan-3-amine is sourced from PubChem (CID 177317648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).