3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one

C14H21NO — CID 90910427

IUPAC3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one
SMILESCCCNC1CCC2=C(C=CCCC2=O)C1
InChIInChI=1S/C14H21NO/c1-2-9-15-12-7-8-13-11(10-12)5-3-4-6-14(13)16/h3,5,12,15H,2,4,6-10H2,1H3
InChIKeyBPCRIJVXLHEBJO-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.75
Rot. Bonds3

About 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one

3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one (PubChem CID 90910427) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one
PubChem CID90910427
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one
SMILESCCCNC1CCC2=C(C=CCCC2=O)C1
InChIInChI=1S/C14H21NO/c1-2-9-15-12-7-8-13-11(10-12)5-3-4-6-14(13)16/h3,5,12,15H,2,4,6-10H2,1H3
InChIKeyBPCRIJVXLHEBJO-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one?
The IUPAC name of 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one (CID 90910427) is 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one.
What is the SMILES notation for 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one?
The canonical SMILES for 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one is CCCNC1CCC2=C(C=CCCC2=O)C1.
What is the InChIKey of 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one?
The InChIKey is BPCRIJVXLHEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-9-15-12-7-8-13-11(10-12)5-3-4-6-14(13)16/h3,5,12,15H,2,4,6-10H2,1H3.
What are the key properties of 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one?
3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one has a molecular weight of 219.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-1,2,3,4,7,8-hexahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 90910427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).