3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane

C12H26N2 — CID 64944708

IUPAC3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane
SMILESCC(C)C(C)N1CCCNC(C)(C)C1
InChIInChI=1S/C12H26N2/c1-10(2)11(3)14-8-6-7-13-12(4,5)9-14/h10-11,13H,6-9H2,1-5H3
InChIKeyIIRSDQAVDGCEIQ-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.10
Rot. Bonds2

About 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane

3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane (PubChem CID 64944708) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane
PubChem CID64944708
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane
SMILESCC(C)C(C)N1CCCNC(C)(C)C1
InChIInChI=1S/C12H26N2/c1-10(2)11(3)14-8-6-7-13-12(4,5)9-14/h10-11,13H,6-9H2,1-5H3
InChIKeyIIRSDQAVDGCEIQ-UHFFFAOYSA-N
XLogP2.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-propan-2-yl-1,4-diazocane
CID 117016451
1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane
CID 65053715
1-(1-cyclohexylethyl)-3,3-dimethyl-1,4-diazepane
CID 64950758
3,3-dimethyl-1-octan-2-yl-1,4-diazepane
CID 64943236
3,3-dimethyl-1-[1-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64945119
1-(3,3-dimethylbutan-2-yl)-3,3-dimethylpiperazine
CID 104830208
9-(3-methylbutan-2-yl)-6,9-diazaspiro[4.5]decane
CID 64923852
ethane;1-(3-methylbutan-2-yl)pyrrolidine
CID 178106115
3,3-dimethyl-1-(5-methylhexan-2-yl)piperazine
CID 64954024
3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane
CID 64941714
3-cyclopropyl-3-methyl-1-propan-2-yl-1,4-diazepane
CID 64871487
3-(bromomethyl)-3-methyl-1-(3-methylbutan-2-yl)pyrrolidine
CID 130656064

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane (CID 64944708) is 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane is CC(C)C(C)N1CCCNC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane?
The InChIKey is IIRSDQAVDGCEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-10(2)11(3)14-8-6-7-13-12(4,5)9-14/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane?
3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylbutan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64944708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).