1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane

C17H36N2 — CID 138627615

IUPAC1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane
SMILESCC1CN(C(C)(C)C)CCN(C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C17H36N2/c1-14-12-17(8,9)19(16(5,6)7)11-10-18(13-14)15(2,3)4/h14H,10-13H2,1-9H3
InChIKeyTYWKRWDMUIRWAI-UHFFFAOYSA-N
MW268.49 g/mol
LogP4.01
Rot. Bonds

About 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane

1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane (PubChem CID 138627615) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane.

Molecular Properties

Compound Name1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane
PubChem CID138627615
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane
SMILESCC1CN(C(C)(C)C)CCN(C(C)(C)C)C(C)(C)C1
InChIInChI=1S/C17H36N2/c1-14-12-17(8,9)19(16(5,6)7)11-10-18(13-14)15(2,3)4/h14H,10-13H2,1-9H3
InChIKeyTYWKRWDMUIRWAI-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-1-tert-butyl-2,2,4-trimethylpiperidine
CID 177123867
1-tert-butyl-3-fluoro-3-methylazetidine;1-tert-butyl-3-methylazetidine;1-tert-butylpiperidine;1-tert-butylpyrrolidine
CID 159358501
(6S)-1-tert-butyl-6-methyl-1,4-diazepane
CID 94238222
1,4-ditert-butyl-2-methylpiperazine
CID 58993903
(3S)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butylpyrrolidin-3-amine
CID 159904713
1-tert-butyl-2,2-dimethylpyrrolidine
CID 58450080
1-tert-butyl-2,2-dimethylpiperidine
CID 161492133
6-tert-butyl-4-fluoro-2-methyl-6-azaspiro[2.5]octane
CID 175081538
1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
CID 159702523
2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxy-N,N-dimethylethanamine
CID 168821111
(2R)-4-tert-butyl-2-methylpiperazine-1-carbonitrile
CID 89081107
1-tert-butyl-4-(3-fluoro-3-methylcyclobutyl)piperazine
CID 158207232

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane?
The IUPAC name of 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane (CID 138627615) is 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane.
What is the SMILES notation for 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane?
The canonical SMILES for 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane is CC1CN(C(C)(C)C)CCN(C(C)(C)C)C(C)(C)C1.
What is the InChIKey of 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane?
The InChIKey is TYWKRWDMUIRWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-14-12-17(8,9)19(16(5,6)7)11-10-18(13-14)15(2,3)4/h14H,10-13H2,1-9H3.
What are the key properties of 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane?
1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane has a molecular weight of 268.49 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane is sourced from PubChem (CID 138627615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).