4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine

C10H15N3 — CID 91377292

IUPAC4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine
SMILES[H]/N=C1\C=CC2=CN(C)CCNC2C1
InChIInChI=1S/C10H15N3/c1-13-5-4-12-10-6-9(11)3-2-8(10)7-13/h2-3,7,10-12H,4-6H2,1H3/b11-9+
InChIKeyKZRHCJMMVUAYLN-PKNBQFBNSA-N
MW177.25 g/mol
LogP0.75
Rot. Bonds

About 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine

4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine (PubChem CID 91377292) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine.

Molecular Properties

Compound Name4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine
PubChem CID91377292
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine
SMILES[H]/N=C1\C=CC2=CN(C)CCNC2C1
InChIInChI=1S/C10H15N3/c1-13-5-4-12-10-6-9(11)3-2-8(10)7-13/h2-3,7,10-12H,4-6H2,1H3/b11-9+
InChIKeyKZRHCJMMVUAYLN-PKNBQFBNSA-N
XLogP0.75
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Hexahydro 5h dibenzo[b,e][1,4]diazepine
CID 129815461
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
CID 123690321
4-ethanimidoyl-N-ethenylcyclohexa-2,4-dien-1-amine
CID 139356744
N-[1-(1,2-dihydropyridin-2-yl)ethyl]cyclohexanamine;ethane;(Z)-N-ethenyl-3-methylpent-3-en-2-imine
CID 142954096
N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine
CID 143094136
6-imino-N,2,5-trimethylcyclohexa-2,4-dien-1-amine
CID 144210515
2,3,8,8a-tetrahydro-1H-quinolin-7-imine
CID 154998707
(Z,3E)-N-ethenyl-4-ethyl-3-[1-[(2S)-2-methylpiperazin-1-yl]ethylidene]hex-4-en-2-imine
CID 169680033
1-[1-[(E)-3-amino-2-methylprop-1-enyl]-2-methylidene-3,4-dihydropyridin-5-yl]-3-[1-(but-3-enylamino)butan-2-ylimino]-2-methylbut-1-en-1-amine
CID 173950967

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine?
The IUPAC name of 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine (CID 91377292) is 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine.
What is the SMILES notation for 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine?
The canonical SMILES for 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine is [H]/N=C1\C=CC2=CN(C)CCNC2C1.
What is the InChIKey of 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine?
The InChIKey is KZRHCJMMVUAYLN-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H15N3/c1-13-5-4-12-10-6-9(11)3-2-8(10)7-13/h2-3,7,10-12H,4-6H2,1H3/b11-9+.
What are the key properties of 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine?
4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine has a molecular weight of 177.25 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,9,9a-tetrahydro-1H-1,4-benzodiazepin-8-imine is sourced from PubChem (CID 91377292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).