3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine

C13H22N2 — CID 91042445

IUPAC3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine
SMILESCC1=CC(C)(CCC(C)C)N=C(C)C=N1
InChIInChI=1S/C13H22N2/c1-10(2)6-7-13(5)8-11(3)14-9-12(4)15-13/h8-10H,6-7H2,1-5H3
InChIKeyICIUVGIAAPZDOP-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.63
Rot. Bonds3

About 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine

3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine (PubChem CID 91042445) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine.

Molecular Properties

Compound Name3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine
PubChem CID91042445
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine
SMILESCC1=CC(C)(CCC(C)C)N=C(C)C=N1
InChIInChI=1S/C13H22N2/c1-10(2)6-7-13(5)8-11(3)14-9-12(4)15-13/h8-10H,6-7H2,1-5H3
InChIKeyICIUVGIAAPZDOP-UHFFFAOYSA-N
XLogP3.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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6-(3-Methyl-2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydropyridine
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6-(3-Methylbutyl)-3,4-dihydropyridine
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ethane;(2E)-N-methyl-4-propan-2-yl-2-propylidenepyridin-3-imine
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3,7-dimethyl-4,5-dihydro-3H-azepine;ethane
CID 144318036
N-[(Z)-6-methylhept-2-en-3-yl]propan-1-imine
CID 154694996
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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine?
The IUPAC name of 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine (CID 91042445) is 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine.
What is the SMILES notation for 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine?
The canonical SMILES for 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine is CC1=CC(C)(CCC(C)C)N=C(C)C=N1.
What is the InChIKey of 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine?
The InChIKey is ICIUVGIAAPZDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)6-7-13(5)8-11(3)14-9-12(4)15-13/h8-10H,6-7H2,1-5H3.
What are the key properties of 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine?
3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine has a molecular weight of 206.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-5-(3-methylbutyl)-1,4-diazepine is sourced from PubChem (CID 91042445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).