9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H24N2 — CID 82243029

IUPAC9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCCN1CCNCc2cccc(C)c21
InChIInChI=1S/C15H24N2/c1-3-4-5-10-17-11-9-16-12-14-8-6-7-13(2)15(14)17/h6-8,16H,3-5,9-12H2,1-2H3
InChIKeyJHVNGKURMCLPRJ-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.09
Rot. Bonds4

About 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82243029) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82243029
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCCN1CCNCc2cccc(C)c21
InChIInChI=1S/C15H24N2/c1-3-4-5-10-17-11-9-16-12-14-8-6-7-13(2)15(14)17/h6-8,16H,3-5,9-12H2,1-2H3
InChIKeyJHVNGKURMCLPRJ-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82246093
1-[(4-chlorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82250019
1-hexylpiperazin-2-one
CID 62311409
3-(7-methyl-2,3-dihydroindol-1-yl)propan-1-amine
CID 83752989
1-pentyl-2-sulfonylpiperazine
CID 87614096
1-nonyl-2,3-dihydroindol-7-amine
CID 114456337
1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101399
(1-octadecylpiperazin-2-ylidene)methanone
CID 175240829
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
1-decyl-3,4-dihydro-2H-quinolin-8-amine
CID 63462485
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
5-methyl-4-pentyl-2,3-dihydro-1H-pyrazine
CID 67688279

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82243029) is 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCCCN1CCNCc2cccc(C)c21.
What is the InChIKey of 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JHVNGKURMCLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-3-4-5-10-17-11-9-16-12-14-8-6-7-13(2)15(14)17/h6-8,16H,3-5,9-12H2,1-2H3.
What are the key properties of 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 232.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82243029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).