1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H23N3 — CID 81467717

IUPAC1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CC(N2CCNCc3ccccc32)CN1C
InChIInChI=1S/C15H23N3/c1-12-9-14(11-17(12)2)18-8-7-16-10-13-5-3-4-6-15(13)18/h3-6,12,14,16H,7-11H2,1-2H3
InChIKeyXUUKMSSMADMXBX-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.69
Rot. Bonds1

About 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 81467717) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID81467717
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CC(N2CCNCc3ccccc32)CN1C
InChIInChI=1S/C15H23N3/c1-12-9-14(11-17(12)2)18-8-7-16-10-13-5-3-4-6-15(13)18/h3-6,12,14,16H,7-11H2,1-2H3
InChIKeyXUUKMSSMADMXBX-UHFFFAOYSA-N
XLogP1.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Desipramine
CID 2995
Desipramine Hydrochloride
CID 65327
Indoline
CID 10328
N,N'-Di-o-tolylethylenediamine
CID 66759
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
2-Methylindoline
CID 23305
Didesmethylimipramine
CID 159642
2,N-Dimethylaniline
CID 69137
Benzenamine, N-ethyl-2-methyl-
CID 7201
Metapramine
CID 65700
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 2771762
2-Mepp
CID 91965

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 81467717) is 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CC(N2CCNCc3ccccc32)CN1C.
What is the InChIKey of 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is XUUKMSSMADMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12-9-14(11-17(12)2)18-8-7-16-10-13-5-3-4-6-15(13)18/h3-6,12,14,16H,7-11H2,1-2H3.
What are the key properties of 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 245.37 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 81467717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).