3-methyl-1-(5-methylhexyl)-1,4-diazepane

C13H28N2 — CID 115327095

IUPAC3-methyl-1-(5-methylhexyl)-1,4-diazepane
SMILESCC(C)CCCCN1CCCNC(C)C1
InChIInChI=1S/C13H28N2/c1-12(2)7-4-5-9-15-10-6-8-14-13(3)11-15/h12-14H,4-11H2,1-3H3
InChIKeyWWLYBHGRTQPBOG-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.50
Rot. Bonds5

About 3-methyl-1-(5-methylhexyl)-1,4-diazepane

3-methyl-1-(5-methylhexyl)-1,4-diazepane (PubChem CID 115327095) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-methyl-1-(5-methylhexyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(5-methylhexyl)-1,4-diazepane
PubChem CID115327095
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-methyl-1-(5-methylhexyl)-1,4-diazepane
SMILESCC(C)CCCCN1CCCNC(C)C1
InChIInChI=1S/C13H28N2/c1-12(2)7-4-5-9-15-10-6-8-14-13(3)11-15/h12-14H,4-11H2,1-3H3
InChIKeyWWLYBHGRTQPBOG-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.50
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

N-methyl-4-(3-methyl-1,4-diazepan-1-yl)-N-propan-2-ylbutan-1-amine
CID 64951139
1-(3-fluoropropyl)-3-methyl-1,4-diazepane
CID 81113476
1-(5-methylhexyl)-1,5-diazocane
CID 115326852
1-hex-5-ynyl-3-methyl-1,4-diazepane
CID 106211631
3-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115522482
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
1-(7-methyloctyl)-3-propan-2-ylpiperazine
CID 107818463
1-(4-methylpentyl)-3-pyrrolidin-2-ylpiperidine
CID 83158375
3-cyclohexyl-1-(5-methylhexyl)piperazine
CID 115327049
3-methyl-1-(2-pyrrolidin-1-ylethyl)piperazine
CID 65448835
(3R,5S)-3,5-dimethyl-1-(4-methylpentyl)piperazine
CID 145194084

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylhexyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(5-methylhexyl)-1,4-diazepane (CID 115327095) is 3-methyl-1-(5-methylhexyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(5-methylhexyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(5-methylhexyl)-1,4-diazepane is CC(C)CCCCN1CCCNC(C)C1.
What is the InChIKey of 3-methyl-1-(5-methylhexyl)-1,4-diazepane?
The InChIKey is WWLYBHGRTQPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-12(2)7-4-5-9-15-10-6-8-14-13(3)11-15/h12-14H,4-11H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methylhexyl)-1,4-diazepane?
3-methyl-1-(5-methylhexyl)-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylhexyl)-1,4-diazepane is sourced from PubChem (CID 115327095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).