ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine

C16H29NO — CID 177317114

IUPACethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
SMILESCC.CC1=CCC(N(C)C2CC3(COC3)C2)CC1
InChIInChI=1S/C14H23NO.C2H6/c1-11-3-5-12(6-4-11)15(2)13-7-14(8-13)9-16-10-14;1-2/h3,12-13H,4-10H2,1-2H3;1-2H3
InChIKeyAFYCCMMXBIGONO-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.62
Rot. Bonds2

About ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine

ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine (PubChem CID 177317114) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound Nameethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
PubChem CID177317114
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Nameethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
SMILESCC.CC1=CCC(N(C)C2CC3(COC3)C2)CC1
InChIInChI=1S/C14H23NO.C2H6/c1-11-3-5-12(6-4-11)15(2)13-7-14(8-13)9-16-10-14;1-2/h3,12-13H,4-10H2,1-2H3;1-2H3
InChIKeyAFYCCMMXBIGONO-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylcyclohex-3-en-1-yl)-N-methyl-2-oxaspiro[3.3]heptan-6-amine
CID 177265342
N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177265358
N-(3-tert-butylcyclohex-2-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177265546
5-tert-butyl-1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridine
CID 177265556
4-tert-butyl-1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridine
CID 177265644
methanamine;N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317182
ethane;4-methyl-1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridine
CID 177317329
N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317115
N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317183
4-methyl-1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridine
CID 177317330

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The IUPAC name of ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine (CID 177317114) is ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine.
What is the SMILES notation for ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The canonical SMILES for ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine is CC.CC1=CCC(N(C)C2CC3(COC3)C2)CC1.
What is the InChIKey of ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The InChIKey is AFYCCMMXBIGONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-11-3-5-12(6-4-11)15(2)13-7-14(8-13)9-16-10-14;1-2/h3,12-13H,4-10H2,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine has a molecular weight of 251.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 177317114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).