3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine

C14H20N2 — CID 117015919

IUPAC3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine
SMILESC=CCN1CC(C)(C)CNc2ccccc21
InChIInChI=1S/C14H20N2/c1-4-9-16-11-14(2,3)10-15-12-7-5-6-8-13(12)16/h4-8,15H,1,9-11H2,2-3H3
InChIKeyKYFJGPWTBUHWRT-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.13
Rot. Bonds2

About 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine

3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine (PubChem CID 117015919) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine
PubChem CID117015919
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine
SMILESC=CCN1CC(C)(C)CNc2ccccc21
InChIInChI=1S/C14H20N2/c1-4-9-16-11-14(2,3)10-15-12-7-5-6-8-13(12)16/h4-8,15H,1,9-11H2,2-3H3
InChIKeyKYFJGPWTBUHWRT-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine (CID 117015919) is 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine is C=CCN1CC(C)(C)CNc2ccccc21.
What is the InChIKey of 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine?
The InChIKey is KYFJGPWTBUHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-4-9-16-11-14(2,3)10-15-12-7-5-6-8-13(12)16/h4-8,15H,1,9-11H2,2-3H3.
What are the key properties of 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine?
3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine has a molecular weight of 216.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-prop-2-enyl-2,4-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 117015919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).