5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane

C17H36N2 — CID 59036725

IUPAC5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1
InChIInChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3
InChIKeyCZSAEFTWNXRLNX-UHFFFAOYSA-N
MW268.49 g/mol
LogP3.93
Rot. Bonds2

About 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane

5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane (PubChem CID 59036725) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
PubChem CID59036725
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1
InChIInChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3
InChIKeyCZSAEFTWNXRLNX-UHFFFAOYSA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-Ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one
CID 59036733
N,N,N',N'-tetrakis(4-methyl-2-propan-2-ylpentyl)methanediamine
CID 135274509
3-heptan-4-yl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
CID 139313407
Ethane;1,3,3,4,4,5-hexamethylazepane
CID 145124509
Ethane;hexane;1,3,3,5-tetramethylazepane
CID 145567444
1-[1-(4-Ethyl-3,4-dimethylpiperidin-1-yl)ethenyl]-4-methylazepane
CID 155217289
1,5-Ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane
CID 155223979
[2-(1,4-Dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium;ethane
CID 171657100
4-Tert-butylazepane-1-carbonitrile
CID 104185571
[2-(1,4-Dimethylazepan-4-yl)ethyl-ethylamino]methyl-diethyl-methylazanium
CID 171657101

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane (CID 59036725) is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane is CCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The InChIKey is CZSAEFTWNXRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane has a molecular weight of 268.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane is sourced from PubChem (CID 59036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).