5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane

C16H26N2 — CID 82295508

IUPAC5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-7-5-13(6-8-14)15-9-11-18(4)12-10-17-15/h5-8,15,17H,9-12H2,1-4H3
InChIKeyYBAVKEUANORABO-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.95
Rot. Bonds1

About 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane

5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane (PubChem CID 82295508) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane
PubChem CID82295508
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H26N2/c1-16(2,3)14-7-5-13(6-8-14)15-9-11-18(4)12-10-17-15/h5-8,15,17H,9-12H2,1-4H3
InChIKeyYBAVKEUANORABO-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane?
The IUPAC name of 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane (CID 82295508) is 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane is CN1CCNC(c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane?
The InChIKey is YBAVKEUANORABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-16(2,3)14-7-5-13(6-8-14)15-9-11-18(4)12-10-17-15/h5-8,15,17H,9-12H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane?
5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82295508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).