1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine

C12H21N3 — CID 142095766

IUPAC1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine
SMILESC1=CC=CC=NC=1.CCN(C)CCNC
InChIInChI=1S/C6H16N2.C6H5N/c1-4-8(3)6-5-7-2;1-2-4-6-7-5-3-1/h7H,4-6H2,1-3H3;1-3,5-6H
InChIKeyXPQNMIOIUBJSQU-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.45
Rot. Bonds4

About 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine

1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine (PubChem CID 142095766) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine
PubChem CID142095766
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine
SMILESC1=CC=CC=NC=1.CCN(C)CCNC
InChIInChI=1S/C6H16N2.C6H5N/c1-4-8(3)6-5-7-2;1-2-4-6-7-5-3-1/h7H,4-6H2,1-3H3;1-3,5-6H
InChIKeyXPQNMIOIUBJSQU-UHFFFAOYSA-N
XLogP1.45
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine (CID 142095766) is 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine is C1=CC=CC=NC=1.CCN(C)CCNC.
What is the InChIKey of 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine?
The InChIKey is XPQNMIOIUBJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C6H5N/c1-4-8(3)6-5-7-2;1-2-4-6-7-5-3-1/h7H,4-6H2,1-3H3;1-3,5-6H.
What are the key properties of 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine?
1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacyclohepta-1,3,5,6-tetraene;N'-ethyl-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142095766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).