1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol

C17H25NO3 — CID 90294815

IUPAC1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol
SMILESCCC(O)COCC(O)CCc1ccc(C2(C)C=N2)cc1
InChIInChI=1S/C17H25NO3/c1-3-15(19)10-21-11-16(20)9-6-13-4-7-14(8-5-13)17(2)12-18-17/h4-5,7-8,12,15-16,19-20H,3,6,9-11H2,1-2H3
InChIKeyNENPCDXTBYPKJX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.07
Rot. Bonds9

About 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol

1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol (PubChem CID 90294815) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol
PubChem CID90294815
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol
SMILESCCC(O)COCC(O)CCc1ccc(C2(C)C=N2)cc1
InChIInChI=1S/C17H25NO3/c1-3-15(19)10-21-11-16(20)9-6-13-4-7-14(8-5-13)17(2)12-18-17/h4-5,7-8,12,15-16,19-20H,3,6,9-11H2,1-2H3
InChIKeyNENPCDXTBYPKJX-UHFFFAOYSA-N
XLogP2.07
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol?
The IUPAC name of 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol (CID 90294815) is 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol.
What is the SMILES notation for 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol?
The canonical SMILES for 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol is CCC(O)COCC(O)CCc1ccc(C2(C)C=N2)cc1.
What is the InChIKey of 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol?
The InChIKey is NENPCDXTBYPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-15(19)10-21-11-16(20)9-6-13-4-7-14(8-5-13)17(2)12-18-17/h4-5,7-8,12,15-16,19-20H,3,6,9-11H2,1-2H3.
What are the key properties of 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol?
1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutoxy)-4-[4-(2-methylazirin-2-yl)phenyl]butan-2-ol is sourced from PubChem (CID 90294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).