3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol

C13H27NO2 — CID 64899608

IUPAC3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
SMILESCC1CC(OC(CO)C(C)N)CC(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-9-5-11(7-13(3,4)6-9)16-12(8-15)10(2)14/h9-12,15H,5-8,14H2,1-4H3
InChIKeyVZDCNKGDYOVLBO-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol

3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol (PubChem CID 64899608) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol.

Molecular Properties

Compound Name3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
PubChem CID64899608
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol
SMILESCC1CC(OC(CO)C(C)N)CC(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-9-5-11(7-13(3,4)6-9)16-12(8-15)10(2)14/h9-12,15H,5-8,14H2,1-4H3
InChIKeyVZDCNKGDYOVLBO-UHFFFAOYSA-N
XLogP1.93
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The IUPAC name of 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol (CID 64899608) is 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol.
What is the SMILES notation for 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The canonical SMILES for 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol is CC1CC(OC(CO)C(C)N)CC(C)(C)C1.
What is the InChIKey of 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
The InChIKey is VZDCNKGDYOVLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-9-5-11(7-13(3,4)6-9)16-12(8-15)10(2)14/h9-12,15H,5-8,14H2,1-4H3.
What are the key properties of 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol?
3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol has a molecular weight of 229.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,3,5-trimethylcyclohexyl)oxybutan-1-ol is sourced from PubChem (CID 64899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).