6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol

C14H21NO2 — CID 21122607

IUPAC6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol
SMILESCCCNC1C=C2C=CC(O)C(O)=C2CCC1
InChIInChI=1S/C14H21NO2/c1-2-8-15-11-4-3-5-12-10(9-11)6-7-13(16)14(12)17/h6-7,9,11,13,15-17H,2-5,8H2,1H3
InChIKeyCQMGDGZWMNKFFA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.21
Rot. Bonds3

About 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol

6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol (PubChem CID 21122607) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol.

Molecular Properties

Compound Name6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol
PubChem CID21122607
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol
SMILESCCCNC1C=C2C=CC(O)C(O)=C2CCC1
InChIInChI=1S/C14H21NO2/c1-2-8-15-11-4-3-5-12-10(9-11)6-7-13(16)14(12)17/h6-7,9,11,13,15-17H,2-5,8H2,1H3
InChIKeyCQMGDGZWMNKFFA-UHFFFAOYSA-N
XLogP2.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol?
The IUPAC name of 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol (CID 21122607) is 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol.
What is the SMILES notation for 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol?
The canonical SMILES for 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol is CCCNC1C=C2C=CC(O)C(O)=C2CCC1.
What is the InChIKey of 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol?
The InChIKey is CQMGDGZWMNKFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-8-15-11-4-3-5-12-10(9-11)6-7-13(16)14(12)17/h6-7,9,11,13,15-17H,2-5,8H2,1H3.
What are the key properties of 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol?
6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol has a molecular weight of 235.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(propylamino)-6,7,8,9-tetrahydro-2H-benzo[7]annulene-1,2-diol is sourced from PubChem (CID 21122607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).