[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine

C10H19NO — CID 131971212

IUPAC[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine
SMILESCOCC1=C[C@@H](C)CC[C@@H]1CN
InChIInChI=1S/C10H19NO/c1-8-3-4-9(6-11)10(5-8)7-12-2/h5,8-9H,3-4,6-7,11H2,1-2H3/t8-,9+/m0/s1
InChIKeyYVXRLEPRTKPYOH-DTWKUNHWSA-N
MW169.27 g/mol
LogP1.56
Rot. Bonds3

About [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine

[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine (PubChem CID 131971212) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine.

Molecular Properties

Compound Name[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine
PubChem CID131971212
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine
SMILESCOCC1=C[C@@H](C)CC[C@@H]1CN
InChIInChI=1S/C10H19NO/c1-8-3-4-9(6-11)10(5-8)7-12-2/h5,8-9H,3-4,6-7,11H2,1-2H3/t8-,9+/m0/s1
InChIKeyYVXRLEPRTKPYOH-DTWKUNHWSA-N
XLogP1.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.56
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 [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine?
The IUPAC name of [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine (CID 131971212) is [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine.
What is the SMILES notation for [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine?
The canonical SMILES for [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine is COCC1=C[C@@H](C)CC[C@@H]1CN.
What is the InChIKey of [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine?
The InChIKey is YVXRLEPRTKPYOH-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO/c1-8-3-4-9(6-11)10(5-8)7-12-2/h5,8-9H,3-4,6-7,11H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine?
[(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine has a molecular weight of 169.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-(methoxymethyl)-4-methylcyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 131971212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).