3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol

C17H25NO2 — CID 82187151

IUPAC3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCC1(C)Oc2ccccc2C(O)C1N1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-17(2)16(18-11-7-3-4-8-12-18)15(19)13-9-5-6-10-14(13)20-17/h5-6,9-10,15-16,19H,3-4,7-8,11-12H2,1-2H3
InChIKeyUBHVAOXCAVGYPG-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.14
Rot. Bonds1

About 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol

3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol (PubChem CID 82187151) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol
PubChem CID82187151
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol
SMILESCC1(C)Oc2ccccc2C(O)C1N1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-17(2)16(18-11-7-3-4-8-12-18)15(19)13-9-5-6-10-14(13)20-17/h5-6,9-10,15-16,19H,3-4,7-8,11-12H2,1-2H3
InChIKeyUBHVAOXCAVGYPG-UHFFFAOYSA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol (CID 82187151) is 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol is CC1(C)Oc2ccccc2C(O)C1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol?
The InChIKey is UBHVAOXCAVGYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2)16(18-11-7-3-4-8-12-18)15(19)13-9-5-6-10-14(13)20-17/h5-6,9-10,15-16,19H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol?
3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol has a molecular weight of 275.39 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 82187151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).