1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane

C14H30N2 — CID 123694831

IUPAC1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane
SMILESCN1CCCN(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C14H30N2/c1-13(2,3)12-14(4,5)16-9-7-8-15(6)10-11-16/h7-12H2,1-6H3
InChIKeyYLERIXVRIOWUOU-UHFFFAOYSA-N
MW226.41 g/mol
LogP2.84
Rot. Bonds2

About 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane

1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane (PubChem CID 123694831) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane
PubChem CID123694831
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane
SMILESCN1CCCN(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C14H30N2/c1-13(2,3)12-14(4,5)16-9-7-8-15(6)10-11-16/h7-12H2,1-6H3
InChIKeyYLERIXVRIOWUOU-UHFFFAOYSA-N
XLogP2.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane (CID 123694831) is 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane is CN1CCCN(C(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane?
The InChIKey is YLERIXVRIOWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2/c1-13(2,3)12-14(4,5)16-9-7-8-15(6)10-11-16/h7-12H2,1-6H3.
What are the key properties of 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane?
1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane has a molecular weight of 226.41 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,4,4-trimethylpentan-2-yl)-1,4-diazepane is sourced from PubChem (CID 123694831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).