1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane

C16H28N2 — CID 170202745

IUPAC1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane
SMILESCC1=CC(N2CCCN(C(C)(C)C)CC2)=CCC1
InChIInChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)17-9-6-10-18(12-11-17)16(2,3)4/h8,13H,5-7,9-12H2,1-4H3
InChIKeySKIKUXKPQDIRHW-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.42
Rot. Bonds1

About 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane

1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane (PubChem CID 170202745) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane
PubChem CID170202745
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane
SMILESCC1=CC(N2CCCN(C(C)(C)C)CC2)=CCC1
InChIInChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)17-9-6-10-18(12-11-17)16(2,3)4/h8,13H,5-7,9-12H2,1-4H3
InChIKeySKIKUXKPQDIRHW-UHFFFAOYSA-N
XLogP3.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane (CID 170202745) is 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane is CC1=CC(N2CCCN(C(C)(C)C)CC2)=CCC1.
What is the InChIKey of 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane?
The InChIKey is SKIKUXKPQDIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14-7-5-8-15(13-14)17-9-6-10-18(12-11-17)16(2,3)4/h8,13H,5-7,9-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane?
1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane has a molecular weight of 248.41 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(5-methylcyclohexa-1,5-dien-1-yl)-1,4-diazepane is sourced from PubChem (CID 170202745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).