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

C12H18N4 — CID 123206770

IUPAC4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
SMILESCN(C)CCN(C)c1cc2c(cc1N)=CN=2
InChIInChI=1S/C12H18N4/c1-15(2)4-5-16(3)12-7-11-9(8-14-11)6-10(12)13/h6-8H,4-5,13H2,1-3H3
InChIKeyDUYAKNXSGODYMW-UHFFFAOYSA-N
MW218.30 g/mol
LogP-0.36
Rot. Bonds4

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

4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine (PubChem CID 123206770) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
PubChem CID123206770
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine
SMILESCN(C)CCN(C)c1cc2c(cc1N)=CN=2
InChIInChI=1S/C12H18N4/c1-15(2)4-5-16(3)12-7-11-9(8-14-11)6-10(12)13/h6-8H,4-5,13H2,1-3H3
InChIKeyDUYAKNXSGODYMW-UHFFFAOYSA-N
XLogP-0.36
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylidene-1,6-dimethyl-4-pyridinyl)ethanimine
CID 91121995
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
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The IUPAC name of 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) is 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine is CN(C)CCN(C)c1cc2c(cc1N)=CN=2.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
The InChIKey is DUYAKNXSGODYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-15(2)4-5-16(3)12-7-11-9(8-14-11)6-10(12)13/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine?
4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine has a molecular weight of 218.30 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-4-N-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-3,4-diamine is sourced from PubChem (CID 123206770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).