2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol

C12H23NO — CID 79138014

IUPAC2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol
SMILESCCC(C)(CN)C(O)C1CC=CCC1
InChIInChI=1S/C12H23NO/c1-3-12(2,9-13)11(14)10-7-5-4-6-8-10/h4-5,10-11,14H,3,6-9,13H2,1-2H3
InChIKeyQCAUSPPGGAYXNC-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.08
Rot. Bonds4

About 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol

2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol (PubChem CID 79138014) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol
PubChem CID79138014
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol
SMILESCCC(C)(CN)C(O)C1CC=CCC1
InChIInChI=1S/C12H23NO/c1-3-12(2,9-13)11(14)10-7-5-4-6-8-10/h4-5,10-11,14H,3,6-9,13H2,1-2H3
InChIKeyQCAUSPPGGAYXNC-UHFFFAOYSA-N
XLogP2.08
TPSA46.25 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 ≤ 52.08
H-Bond Donors ≤ 52
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 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol (CID 79138014) is 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol is CCC(C)(CN)C(O)C1CC=CCC1.
What is the InChIKey of 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol?
The InChIKey is QCAUSPPGGAYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-12(2,9-13)11(14)10-7-5-4-6-8-10/h4-5,10-11,14H,3,6-9,13H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol?
2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-cyclohex-3-en-1-yl-2-methylbutan-1-ol is sourced from PubChem (CID 79138014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).