3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol

C15H31NO2 — CID 123452920

IUPAC3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol
SMILESCCCC(C)C(C)(C)C1OC1NC(C)(C)CCO
InChIInChI=1S/C15H31NO2/c1-7-8-11(2)15(5,6)12-13(18-12)16-14(3,4)9-10-17/h11-13,16-17H,7-10H2,1-6H3
InChIKeyKNBZELYXYISGFU-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.92
Rot. Bonds8

About 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol

3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 123452920) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol
PubChem CID123452920
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol
SMILESCCCC(C)C(C)(C)C1OC1NC(C)(C)CCO
InChIInChI=1S/C15H31NO2/c1-7-8-11(2)15(5,6)12-13(18-12)16-14(3,4)9-10-17/h11-13,16-17H,7-10H2,1-6H3
InChIKeyKNBZELYXYISGFU-UHFFFAOYSA-N
XLogP2.92
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol (CID 123452920) is 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol is CCCC(C)C(C)(C)C1OC1NC(C)(C)CCO.
What is the InChIKey of 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is KNBZELYXYISGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-7-8-11(2)15(5,6)12-13(18-12)16-14(3,4)9-10-17/h11-13,16-17H,7-10H2,1-6H3.
What are the key properties of 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol?
3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dimethylhexan-2-yl)oxiran-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 123452920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).