4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol

C15H31NO2 — CID 114342744

IUPAC4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOC1CCC(C)(C)CC1
InChIInChI=1S/C15H31NO2/c1-4-10-16-13(12-17)7-11-18-14-5-8-15(2,3)9-6-14/h13-14,16-17H,4-12H2,1-3H3
InChIKeyIJLMKIMKKXWKTE-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.72
Rot. Bonds8

About 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol

4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol (PubChem CID 114342744) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol
PubChem CID114342744
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOC1CCC(C)(C)CC1
InChIInChI=1S/C15H31NO2/c1-4-10-16-13(12-17)7-11-18-14-5-8-15(2,3)9-6-14/h13-14,16-17H,4-12H2,1-3H3
InChIKeyIJLMKIMKKXWKTE-UHFFFAOYSA-N
XLogP2.72
TPSA41.49 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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol (CID 114342744) is 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol is CCCNC(CO)CCOC1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol?
The InChIKey is IJLMKIMKKXWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-10-16-13(12-17)7-11-18-14-5-8-15(2,3)9-6-14/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol?
4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-2-(propylamino)butan-1-ol is sourced from PubChem (CID 114342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).