3-butyl-2,7-dihydro-1H-1,4-diazepine

C9H16N2 — CID 166971355

IUPAC3-butyl-2,7-dihydro-1H-1,4-diazepine
SMILESCCCCC1=NC=CCNC1
InChIInChI=1S/C9H16N2/c1-2-3-5-9-8-10-6-4-7-11-9/h4,7,10H,2-3,5-6,8H2,1H3
InChIKeyLFXXVTDNDYPEGM-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.73
Rot. Bonds3

About 3-butyl-2,7-dihydro-1H-1,4-diazepine

3-butyl-2,7-dihydro-1H-1,4-diazepine (PubChem CID 166971355) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-butyl-2,7-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name3-butyl-2,7-dihydro-1H-1,4-diazepine
PubChem CID166971355
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-butyl-2,7-dihydro-1H-1,4-diazepine
SMILESCCCCC1=NC=CCNC1
InChIInChI=1S/C9H16N2/c1-2-3-5-9-8-10-6-4-7-11-9/h4,7,10H,2-3,5-6,8H2,1H3
InChIKeyLFXXVTDNDYPEGM-UHFFFAOYSA-N
XLogP1.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,7-dihydro-1H-1,4-diazepine?
The IUPAC name of 3-butyl-2,7-dihydro-1H-1,4-diazepine (CID 166971355) is 3-butyl-2,7-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 3-butyl-2,7-dihydro-1H-1,4-diazepine?
The canonical SMILES for 3-butyl-2,7-dihydro-1H-1,4-diazepine is CCCCC1=NC=CCNC1.
What is the InChIKey of 3-butyl-2,7-dihydro-1H-1,4-diazepine?
The InChIKey is LFXXVTDNDYPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-3-5-9-8-10-6-4-7-11-9/h4,7,10H,2-3,5-6,8H2,1H3.
What are the key properties of 3-butyl-2,7-dihydro-1H-1,4-diazepine?
3-butyl-2,7-dihydro-1H-1,4-diazepine has a molecular weight of 152.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,7-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 166971355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).