3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane

C13H28N2 — CID 64870853

IUPAC3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
SMILESCCC1(C)CN(CC(C)C)C(C)CCN1
InChIInChI=1S/C13H28N2/c1-6-13(5)10-15(9-11(2)3)12(4)7-8-14-13/h11-12,14H,6-10H2,1-5H3
InChIKeyZKJSHKNZOFQYPI-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.49
Rot. Bonds3

About 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane

3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane (PubChem CID 64870853) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
PubChem CID64870853
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane
SMILESCCC1(C)CN(CC(C)C)C(C)CCN1
InChIInChI=1S/C13H28N2/c1-6-13(5)10-15(9-11(2)3)12(4)7-8-14-13/h11-12,14H,6-10H2,1-5H3
InChIKeyZKJSHKNZOFQYPI-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,7-trimethyl-1-(2-methylbutyl)-1,4-diazepane
CID 64870989
2-butan-2-yl-5-ethyl-5-methyl-1-(2-methylpropyl)piperazine
CID 64847164
3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458890
2-cyclohexyl-5-ethyl-5-methyl-1-(2-methylpropyl)piperazine
CID 64849473
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
3-cyclopropyl-3,7-dimethyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870416
3-ethyl-3,7-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-1,4-diazepane
CID 107056288
3-ethyl-3,7-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane
CID 64871624
1-[(2-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871029
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
3-ethyl-3,7-dimethyl-1-(pyridin-2-ylmethyl)-1,4-diazepane
CID 64871240
1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907745

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane (CID 64870853) is 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane is CCC1(C)CN(CC(C)C)C(C)CCN1.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane?
The InChIKey is ZKJSHKNZOFQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-6-13(5)10-15(9-11(2)3)12(4)7-8-14-13/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane?
3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64870853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).