1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine

C13H22N2O — CID 177317693

IUPAC1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine
SMILESCNC1=CC(NC2CC3(COC3)C2)CCC1
InChIInChI=1S/C13H22N2O/c1-14-10-3-2-4-11(5-10)15-12-6-13(7-12)8-16-9-13/h5,11-12,14-15H,2-4,6-9H2,1H3
InChIKeyMOOTVQUJPNUJLF-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.41
Rot. Bonds3

About 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine

1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine (PubChem CID 177317693) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine
PubChem CID177317693
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine
SMILESCNC1=CC(NC2CC3(COC3)C2)CCC1
InChIInChI=1S/C13H22N2O/c1-14-10-3-2-4-11(5-10)15-12-6-13(7-12)8-16-9-13/h5,11-12,14-15H,2-4,6-9H2,1H3
InChIKeyMOOTVQUJPNUJLF-UHFFFAOYSA-N
XLogP1.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-N-(2-oxaspiro[3.3]heptan-6-yl)but-3-ene-1,3-diamine
CID 168165641
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
methanamine;N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317182
1-N-methyl-4-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,4-diamine
CID 177317402
N-methyl-1-(2-oxaspiro[3.3]heptan-6-yl)-3,6-dihydro-2H-pyridin-5-amine
CID 177317715
N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317183

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine (CID 177317693) is 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine is CNC1=CC(NC2CC3(COC3)C2)CCC1.
What is the InChIKey of 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine?
The InChIKey is MOOTVQUJPNUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-14-10-3-2-4-11(5-10)15-12-6-13(7-12)8-16-9-13/h5,11-12,14-15H,2-4,6-9H2,1H3.
What are the key properties of 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine?
1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine is sourced from PubChem (CID 177317693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).