1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol

C12H23NO — CID 107899031

IUPAC1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESC/C=C/CNCC1(O)CCC(C)CC1
InChIInChI=1S/C12H23NO/c1-3-4-9-13-10-12(14)7-5-11(2)6-8-12/h3-4,11,13-14H,5-10H2,1-2H3/b4-3+
InChIKeyFIRAKVZBVXZHPO-ONEGZZNKSA-N
MW197.32 g/mol
LogP2.09
Rot. Bonds4

About 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol

1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 107899031) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID107899031
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESC/C=C/CNCC1(O)CCC(C)CC1
InChIInChI=1S/C12H23NO/c1-3-4-9-13-10-12(14)7-5-11(2)6-8-12/h3-4,11,13-14H,5-10H2,1-2H3/b4-3+
InChIKeyFIRAKVZBVXZHPO-ONEGZZNKSA-N
XLogP2.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
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 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol (CID 107899031) is 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol is C/C=C/CNCC1(O)CCC(C)CC1.
What is the InChIKey of 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is FIRAKVZBVXZHPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-4-9-13-10-12(14)7-5-11(2)6-8-12/h3-4,11,13-14H,5-10H2,1-2H3/b4-3+.
What are the key properties of 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol?
1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-but-2-enyl]amino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 107899031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).