3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane

C16H34N2 — CID 64870421

IUPAC3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
SMILESCCCC(C)CN1CC(C(C)(C)C)NCCC1C
InChIInChI=1S/C16H34N2/c1-7-8-13(2)11-18-12-15(16(4,5)6)17-10-9-14(18)3/h13-15,17H,7-12H2,1-6H3
InChIKeyZBWIFCVNPISZOG-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.52
Rot. Bonds4

About 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane

3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane (PubChem CID 64870421) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
PubChem CID64870421
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
SMILESCCCC(C)CN1CC(C(C)(C)C)NCCC1C
InChIInChI=1S/C16H34N2/c1-7-8-13(2)11-18-12-15(16(4,5)6)17-10-9-14(18)3/h13-15,17H,7-12H2,1-6H3
InChIKeyZBWIFCVNPISZOG-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64871015
7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64871379
3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
CID 106733409
3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64870027
1-[2,5-dimethyl-4-(2-methylpentyl)piperazin-1-yl]pentan-2-amine
CID 90260297
3-cyclopropyl-3,7-dimethyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870416
2-tert-butyl-5-ethyl-1-(2-methylpentyl)piperazine
CID 64841762
5-cyclohexyl-2-methyl-1-(2-methylpentyl)piperazine
CID 64860363
2-butan-2-yl-5-tert-butyl-1-(2-methylbutyl)piperazine
CID 64841257
3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056275
3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016752
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64872208

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane (CID 64870421) is 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane is CCCC(C)CN1CC(C(C)(C)C)NCCC1C.
What is the InChIKey of 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The InChIKey is ZBWIFCVNPISZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-7-8-13(2)11-18-12-15(16(4,5)6)17-10-9-14(18)3/h13-15,17H,7-12H2,1-6H3.
What are the key properties of 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane has a molecular weight of 254.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane is sourced from PubChem (CID 64870421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).