1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone

C24H23ClN2O — CID 69197477

IUPAC1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(-c3ccc(CN)cc3)ccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN2O/c1-16(28)27-15-22-12-20(18-4-2-17(14-26)3-5-18)8-6-19(22)7-9-21-13-23(25)10-11-24(21)27/h2-6,8,10-13H,7,9,14-15,26H2,1H3
InChIKeyWVDHDUTXARXRRR-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.12
Rot. Bonds2

About 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 69197477) has the molecular formula C24H23ClN2O and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID69197477
Molecular FormulaC24H23ClN2O
Molecular Weight390.91 g/mol
Exact Mass390.15
IUPAC Name1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2cc(-c3ccc(CN)cc3)ccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN2O/c1-16(28)27-15-22-12-20(18-4-2-17(14-26)3-5-18)8-6-19(22)7-9-21-13-23(25)10-11-24(21)27/h2-6,8,10-13H,7,9,14-15,26H2,1H3
InChIKeyWVDHDUTXARXRRR-UHFFFAOYSA-N
XLogP5.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 69197477) is 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2cc(-c3ccc(CN)cc3)ccc2CCc2cc(Cl)ccc21.
What is the InChIKey of 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is WVDHDUTXARXRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O/c1-16(28)27-15-22-12-20(18-4-2-17(14-26)3-5-18)8-6-19(22)7-9-21-13-23(25)10-11-24(21)27/h2-6,8,10-13H,7,9,14-15,26H2,1H3.
What are the key properties of 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 390.91 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(aminomethyl)phenyl]-2-chloro-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 69197477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).