1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine

C14H25NO2 — CID 87266769

IUPAC1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
SMILESC(NCC1CO1)C1CO1.CC1=CC(C)CCC1
InChIInChI=1S/C8H14.C6H11NO2/c1-7-4-3-5-8(2)6-7;1(5-3-8-5)7-2-6-4-9-6/h6-7H,3-5H2,1-2H3;5-7H,1-4H2
InChIKeyBEGWTEBWKVHBGW-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.13
Rot. Bonds4

About 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine

1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine (PubChem CID 87266769) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
PubChem CID87266769
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
SMILESC(NCC1CO1)C1CO1.CC1=CC(C)CCC1
InChIInChI=1S/C8H14.C6H11NO2/c1-7-4-3-5-8(2)6-7;1(5-3-8-5)7-2-6-4-9-6/h6-7H,3-5H2,1-2H3;5-7H,1-4H2
InChIKeyBEGWTEBWKVHBGW-UHFFFAOYSA-N
XLogP2.13
TPSA37.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The IUPAC name of 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine (CID 87266769) is 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine.
What is the SMILES notation for 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The canonical SMILES for 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine is C(NCC1CO1)C1CO1.CC1=CC(C)CCC1.
What is the InChIKey of 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
The InChIKey is BEGWTEBWKVHBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C6H11NO2/c1-7-4-3-5-8(2)6-7;1(5-3-8-5)7-2-6-4-9-6/h6-7H,3-5H2,1-2H3;5-7H,1-4H2.
What are the key properties of 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine?
1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine has a molecular weight of 239.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexene;1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine is sourced from PubChem (CID 87266769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).