[2-(but-2-enoxymethyl)cyclohexyl]methanamine

C12H23NO — CID 77104692

IUPAC[2-(but-2-enoxymethyl)cyclohexyl]methanamine
SMILESCC=CCOCC1CCCCC1CN
InChIInChI=1S/C12H23NO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12H,4-10,13H2,1H3
InChIKeyPNAHYBRPECQBSY-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.34
Rot. Bonds5

About [2-(but-2-enoxymethyl)cyclohexyl]methanamine

[2-(but-2-enoxymethyl)cyclohexyl]methanamine (PubChem CID 77104692) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is [2-(but-2-enoxymethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(but-2-enoxymethyl)cyclohexyl]methanamine
PubChem CID77104692
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name[2-(but-2-enoxymethyl)cyclohexyl]methanamine
SMILESCC=CCOCC1CCCCC1CN
InChIInChI=1S/C12H23NO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12H,4-10,13H2,1H3
InChIKeyPNAHYBRPECQBSY-UHFFFAOYSA-N
XLogP2.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(but-2-enoxymethyl)cyclohexyl]methanamine?
The IUPAC name of [2-(but-2-enoxymethyl)cyclohexyl]methanamine (CID 77104692) is [2-(but-2-enoxymethyl)cyclohexyl]methanamine.
What is the SMILES notation for [2-(but-2-enoxymethyl)cyclohexyl]methanamine?
The canonical SMILES for [2-(but-2-enoxymethyl)cyclohexyl]methanamine is CC=CCOCC1CCCCC1CN.
What is the InChIKey of [2-(but-2-enoxymethyl)cyclohexyl]methanamine?
The InChIKey is PNAHYBRPECQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-8-14-10-12-7-5-4-6-11(12)9-13/h2-3,11-12H,4-10,13H2,1H3.
What are the key properties of [2-(but-2-enoxymethyl)cyclohexyl]methanamine?
[2-(but-2-enoxymethyl)cyclohexyl]methanamine has a molecular weight of 197.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(but-2-enoxymethyl)cyclohexyl]methanamine is sourced from PubChem (CID 77104692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).