3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane

C13H28N2 — CID 64870989

IUPAC3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
SMILESCCC(C)CN1CC(C)(C)NCCC1C
InChIInChI=1S/C13H28N2/c1-6-11(2)9-15-10-13(4,5)14-8-7-12(15)3/h11-12,14H,6-10H2,1-5H3
InChIKeyGZZIHLQLWUPJAY-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.49
Rot. Bonds3

About 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane

3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane (PubChem CID 64870989) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
PubChem CID64870989
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
SMILESCCC(C)CN1CC(C)(C)NCCC1C
InChIInChI=1S/C13H28N2/c1-6-11(2)9-15-10-13(4,5)14-8-7-12(15)3/h11-12,14H,6-10H2,1-5H3
InChIKeyGZZIHLQLWUPJAY-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
CID 64870853
3-cyclopropyl-3,7-dimethyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870416
1-(2-methoxyethyl)-3,3,7-trimethyl-1,4-diazepane
CID 64869408
3,3,7-trimethyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458876
1-(3-ethylsulfonylpropyl)-3,3,7-trimethyl-1,4-diazepane
CID 65096269
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
1-[2-(2-methoxyethoxy)ethyl]-3,3,7-trimethyl-1,4-diazepane
CID 64871190
3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869807
3,3,7-trimethyl-1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepane
CID 64871985
(2S,4S)-2,4-dimethyl-1-(2-methylbutyl)piperidine
CID 130645010
3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64869207
2-cyclopropyl-5,5-dimethyl-1-(2-methylpentyl)piperazine
CID 64839324

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane (CID 64870989) is 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane is CCC(C)CN1CC(C)(C)NCCC1C.
What is the InChIKey of 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane?
The InChIKey is GZZIHLQLWUPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-6-11(2)9-15-10-13(4,5)14-8-7-12(15)3/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane?
3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane is sourced from PubChem (CID 64870989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).