5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine

C21H19Cl2N3 — CID 10194033

IUPAC5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine
SMILESNCc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCc1ccccc1-2
InChIInChI=1S/C21H19Cl2N3/c22-13-8-9-15(18(23)10-13)19-16-7-3-5-12-4-1-2-6-14(12)20(16)26-21(25)17(19)11-24/h1-2,4,6,8-10H,3,5,7,11,24H2,(H2,25,26)
InChIKeyHUYBXZCKTQDAOA-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.25
Rot. Bonds2

About 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine

5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine (PubChem CID 10194033) has the molecular formula C21H19Cl2N3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine
PubChem CID10194033
Molecular FormulaC21H19Cl2N3
Molecular Weight384.31 g/mol
Exact Mass383.10
IUPAC Name5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine
SMILESNCc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCc1ccccc1-2
InChIInChI=1S/C21H19Cl2N3/c22-13-8-9-15(18(23)10-13)19-16-7-3-5-12-4-1-2-6-14(12)20(16)26-21(25)17(19)11-24/h1-2,4,6,8-10H,3,5,7,11,24H2,(H2,25,26)
InChIKeyHUYBXZCKTQDAOA-UHFFFAOYSA-N
XLogP5.25
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine (CID 10194033) is 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine is NCc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCc1ccccc1-2.
What is the InChIKey of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine?
The InChIKey is HUYBXZCKTQDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3/c22-13-8-9-15(18(23)10-13)19-16-7-3-5-12-4-1-2-6-14(12)20(16)26-21(25)17(19)11-24/h1-2,4,6,8-10H,3,5,7,11,24H2,(H2,25,26).
What are the key properties of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine?
5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine has a molecular weight of 384.31 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 10194033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).