1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine

C12H24N2 — CID 137448351

IUPAC1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCC(C)CCCCN1C=NCCCC1
InChIInChI=1S/C12H24N2/c1-12(2)7-3-5-9-14-10-6-4-8-13-11-14/h11-12H,3-10H2,1-2H3
InChIKeyINRILQMPATUQJQ-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.94
Rot. Bonds5

About 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine

1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine (PubChem CID 137448351) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine.

Molecular Properties

Compound Name1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine
PubChem CID137448351
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCC(C)CCCCN1C=NCCCC1
InChIInChI=1S/C12H24N2/c1-12(2)7-3-5-9-14-10-6-4-8-13-11-14/h11-12H,3-10H2,1-2H3
InChIKeyINRILQMPATUQJQ-UHFFFAOYSA-N
XLogP2.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The IUPAC name of 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine (CID 137448351) is 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine.
What is the SMILES notation for 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The canonical SMILES for 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine is CC(C)CCCCN1C=NCCCC1.
What is the InChIKey of 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The InChIKey is INRILQMPATUQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-12(2)7-3-5-9-14-10-6-4-8-13-11-14/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine?
1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine has a molecular weight of 196.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-4,5,6,7-tetrahydro-1,3-diazepine is sourced from PubChem (CID 137448351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).