3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane

C16H34N2 — CID 114102135

IUPAC3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
SMILESCC(C)C(C)(C)CN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H34N2/c1-13(2)16(6,7)12-18-10-8-9-17-14(11-18)15(3,4)5/h13-14,17H,8-12H2,1-7H3
InChIKeyZGKYKWVQVPOVIK-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.38
Rot. Bonds3

About 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane

3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane (PubChem CID 114102135) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
PubChem CID114102135
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
SMILESCC(C)C(C)(C)CN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H34N2/c1-13(2)16(6,7)12-18-10-8-9-17-14(11-18)15(3,4)5/h13-14,17H,8-12H2,1-7H3
InChIKeyZGKYKWVQVPOVIK-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-(2-methylpropyl)piperazine
CID 64833220
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
CID 106733350
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 114188274
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
1-(2,2,3-trimethylbutyl)piperidine
CID 123629740
3-tert-butyl-1-(1-methoxypropan-2-yl)-1,4-diazepane
CID 64940168
1-[(3-bromophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870115
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
3-tert-butyl-1-[(3-methoxyoxolan-3-yl)methyl]-1,4-diazepane
CID 104766407
3-tert-butyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64872293

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane (CID 114102135) is 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane is CC(C)C(C)(C)CN1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane?
The InChIKey is ZGKYKWVQVPOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-13(2)16(6,7)12-18-10-8-9-17-14(11-18)15(3,4)5/h13-14,17H,8-12H2,1-7H3.
What are the key properties of 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane?
3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane has a molecular weight of 254.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane is sourced from PubChem (CID 114102135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).