3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol

C12H25NO2 — CID 65051283

IUPAC3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol
SMILESCC1(C)CCC(CN)(OCCCO)CC1
InChIInChI=1S/C12H25NO2/c1-11(2)4-6-12(10-13,7-5-11)15-9-3-8-14/h14H,3-10,13H2,1-2H3
InChIKeyMLJXXIKZPXELNP-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.68
Rot. Bonds5

About 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol

3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol (PubChem CID 65051283) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol
PubChem CID65051283
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol
SMILESCC1(C)CCC(CN)(OCCCO)CC1
InChIInChI=1S/C12H25NO2/c1-11(2)4-6-12(10-13,7-5-11)15-9-3-8-14/h14H,3-10,13H2,1-2H3
InChIKeyMLJXXIKZPXELNP-UHFFFAOYSA-N
XLogP1.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol?
The IUPAC name of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol (CID 65051283) is 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol?
The canonical SMILES for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol is CC1(C)CCC(CN)(OCCCO)CC1.
What is the InChIKey of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol?
The InChIKey is MLJXXIKZPXELNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-11(2)4-6-12(10-13,7-5-11)15-9-3-8-14/h14H,3-10,13H2,1-2H3.
What are the key properties of 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol?
3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol has a molecular weight of 215.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxypropan-1-ol is sourced from PubChem (CID 65051283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).