4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol

C17H31NO2 — CID 130373209

IUPAC4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol
SMILESCCCC(O)(CCC)COC1=CC=CC(CCCN)C1
InChIInChI=1S/C17H31NO2/c1-3-10-17(19,11-4-2)14-20-16-9-5-7-15(13-16)8-6-12-18/h5,7,9,15,19H,3-4,6,8,10-14,18H2,1-2H3
InChIKeyMWLRXWDNCFLMIR-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.53
Rot. Bonds10

About 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol

4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol (PubChem CID 130373209) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol.

Molecular Properties

Compound Name4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol
PubChem CID130373209
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol
SMILESCCCC(O)(CCC)COC1=CC=CC(CCCN)C1
InChIInChI=1S/C17H31NO2/c1-3-10-17(19,11-4-2)14-20-16-9-5-7-15(13-16)8-6-12-18/h5,7,9,15,19H,3-4,6,8,10-14,18H2,1-2H3
InChIKeyMWLRXWDNCFLMIR-UHFFFAOYSA-N
XLogP3.53
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol?
The IUPAC name of 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol (CID 130373209) is 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol.
What is the SMILES notation for 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol?
The canonical SMILES for 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol is CCCC(O)(CCC)COC1=CC=CC(CCCN)C1.
What is the InChIKey of 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol?
The InChIKey is MWLRXWDNCFLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-10-17(19,11-4-2)14-20-16-9-5-7-15(13-16)8-6-12-18/h5,7,9,15,19H,3-4,6,8,10-14,18H2,1-2H3.
What are the key properties of 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol?
4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol has a molecular weight of 281.44 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-aminopropyl)cyclohexa-1,3-dien-1-yl]oxymethyl]heptan-4-ol is sourced from PubChem (CID 130373209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).