N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine

C13H23NO — CID 163474665

IUPACN-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine
SMILESCCNCC1=C[C@@](C)(CC2CO2)CCC1
InChIInChI=1S/C13H23NO/c1-3-14-9-11-5-4-6-13(2,7-11)8-12-10-15-12/h7,12,14H,3-6,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyBZLRBWBWTUNGGC-ABLWVSNPSA-N
MW209.33 g/mol
LogP2.50
Rot. Bonds5

About N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine

N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine (PubChem CID 163474665) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine
PubChem CID163474665
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine
SMILESCCNCC1=C[C@@](C)(CC2CO2)CCC1
InChIInChI=1S/C13H23NO/c1-3-14-9-11-5-4-6-13(2,7-11)8-12-10-15-12/h7,12,14H,3-6,8-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyBZLRBWBWTUNGGC-ABLWVSNPSA-N
XLogP2.50
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine?
The IUPAC name of N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine (CID 163474665) is N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine?
The canonical SMILES for N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine is CCNCC1=C[C@@](C)(CC2CO2)CCC1.
What is the InChIKey of N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine?
The InChIKey is BZLRBWBWTUNGGC-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-14-9-11-5-4-6-13(2,7-11)8-12-10-15-12/h7,12,14H,3-6,8-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine?
N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine has a molecular weight of 209.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-methyl-3-(oxiran-2-ylmethyl)cyclohexen-1-yl]methyl]ethanamine is sourced from PubChem (CID 163474665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).