1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine

C11H20N4 — CID 175496649

IUPAC1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine
SMILESCN1CCN(C)C2=C(N)C(N)=CCC2C1
InChIInChI=1S/C11H20N4/c1-14-5-6-15(2)11-8(7-14)3-4-9(12)10(11)13/h4,8H,3,5-7,12-13H2,1-2H3
InChIKeyBSRKGCOWRJLGPD-UHFFFAOYSA-N
MW208.31 g/mol
LogP-0.10
Rot. Bonds

About 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine

1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine (PubChem CID 175496649) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine.

Molecular Properties

Compound Name1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine
PubChem CID175496649
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC Name1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine
SMILESCN1CCN(C)C2=C(N)C(N)=CCC2C1
InChIInChI=1S/C11H20N4/c1-14-5-6-15(2)11-8(7-14)3-4-9(12)10(11)13/h4,8H,3,5-7,12-13H2,1-2H3
InChIKeyBSRKGCOWRJLGPD-UHFFFAOYSA-N
XLogP-0.10
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine?
The IUPAC name of 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine (CID 175496649) is 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine.
What is the SMILES notation for 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine?
The canonical SMILES for 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine is CN1CCN(C)C2=C(N)C(N)=CCC2C1.
What is the InChIKey of 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine?
The InChIKey is BSRKGCOWRJLGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-14-5-6-15(2)11-8(7-14)3-4-9(12)10(11)13/h4,8H,3,5-7,12-13H2,1-2H3.
What are the key properties of 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine?
1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine has a molecular weight of 208.31 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3,5,5a,6-tetrahydro-2H-1,4-benzodiazepine-8,9-diamine is sourced from PubChem (CID 175496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).