4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine

C11H13N3 — CID 123899536

IUPAC4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
SMILESC=CCN(C)c1cc2c(cc1N)=CN=2
InChIInChI=1S/C11H13N3/c1-3-4-14(2)11-6-10-8(7-13-10)5-9(11)12/h3,5-7H,1,4,12H2,2H3
InChIKeyAHGIDIVKZFHSNF-UHFFFAOYSA-N
MW187.25 g/mol
LogP0.26
Rot. Bonds3

About 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine

4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine (PubChem CID 123899536) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
PubChem CID123899536
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
SMILESC=CCN(C)c1cc2c(cc1N)=CN=2
InChIInChI=1S/C11H13N3/c1-3-4-14(2)11-6-10-8(7-13-10)5-9(11)12/h3,5-7H,1,4,12H2,2H3
InChIKeyAHGIDIVKZFHSNF-UHFFFAOYSA-N
XLogP0.26
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Azocino[1,2-a]benzo[c][1,5]diazocine
CID 164576957
4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
CID 123206770
7-Methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine
CID 123414029
4-(Azetidin-1-yl)-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine
CID 123636454
(E)-[(8aS)-1-methyl-3-methylidene-8aH-quinoxalin-2-ylidene]methanamine
CID 156395215

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The IUPAC name of 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine (CID 123899536) is 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine is C=CCN(C)c1cc2c(cc1N)=CN=2.
What is the InChIKey of 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The InChIKey is AHGIDIVKZFHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-4-14(2)11-6-10-8(7-13-10)5-9(11)12/h3,5-7H,1,4,12H2,2H3.
What are the key properties of 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine has a molecular weight of 187.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-prop-2-enyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine is sourced from PubChem (CID 123899536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).