4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol

C17H25NO2 — CID 114743484

IUPAC4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2cccc3c2OCCC3)CC1
InChIInChI=1S/C17H25NO2/c1-2-18-11-5-9-17(19,10-12-18)15-8-3-6-14-7-4-13-20-16(14)15/h3,6,8,19H,2,4-5,7,9-13H2,1H3
InChIKeySJPVVNWQDRRXID-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.70
Rot. Bonds2

About 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol

4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol (PubChem CID 114743484) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol
PubChem CID114743484
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(c2cccc3c2OCCC3)CC1
InChIInChI=1S/C17H25NO2/c1-2-18-11-5-9-17(19,10-12-18)15-8-3-6-14-7-4-13-20-16(14)15/h3,6,8,19H,2,4-5,7,9-13H2,1H3
InChIKeySJPVVNWQDRRXID-UHFFFAOYSA-N
XLogP2.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol (CID 114743484) is 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol is CCN1CCCC(O)(c2cccc3c2OCCC3)CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol?
The InChIKey is SJPVVNWQDRRXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-18-11-5-9-17(19,10-12-18)15-8-3-6-14-7-4-13-20-16(14)15/h3,6,8,19H,2,4-5,7,9-13H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol?
4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol has a molecular weight of 275.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-8-yl)-1-ethylazepan-4-ol is sourced from PubChem (CID 114743484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).