3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane

C14H30N2 — CID 64944716

IUPAC3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane
SMILESCCC1(C)CN(C(C)CC(C)C)CCCN1
InChIInChI=1S/C14H30N2/c1-6-14(5)11-16(9-7-8-15-14)13(4)10-12(2)3/h12-13,15H,6-11H2,1-5H3
InChIKeyIEUKYQPLEHBGAD-UHFFFAOYSA-N
MW226.41 g/mol
LogP2.88
Rot. Bonds4

About 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane

3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane (PubChem CID 64944716) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane
PubChem CID64944716
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane
SMILESCCC1(C)CN(C(C)CC(C)C)CCCN1
InChIInChI=1S/C14H30N2/c1-6-14(5)11-16(9-7-8-15-14)13(4)10-12(2)3/h12-13,15H,6-11H2,1-5H3
InChIKeyIEUKYQPLEHBGAD-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane (CID 64944716) is 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane is CCC1(C)CN(C(C)CC(C)C)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
The InChIKey is IEUKYQPLEHBGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2/c1-6-14(5)11-16(9-7-8-15-14)13(4)10-12(2)3/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane?
3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane has a molecular weight of 226.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64944716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).