3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane

C17H28N2 — CID 64943909

IUPAC3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
SMILESCc1cc(C)cc(N2CCCNC(C(C)(C)C)C2)c1
InChIInChI=1S/C17H28N2/c1-13-9-14(2)11-15(10-13)19-8-6-7-18-16(12-19)17(3,4)5/h9-11,16,18H,6-8,12H2,1-5H3
InChIKeyHREXZWBGMTUASC-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.52
Rot. Bonds1

About 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane

3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane (PubChem CID 64943909) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
PubChem CID64943909
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane
SMILESCc1cc(C)cc(N2CCCNC(C(C)(C)C)C2)c1
InChIInChI=1S/C17H28N2/c1-13-9-14(2)11-15(10-13)19-8-6-7-18-16(12-19)17(3,4)5/h9-11,16,18H,6-8,12H2,1-5H3
InChIKeyHREXZWBGMTUASC-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane (CID 64943909) is 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane is Cc1cc(C)cc(N2CCCNC(C(C)(C)C)C2)c1.
What is the InChIKey of 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane?
The InChIKey is HREXZWBGMTUASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-13-9-14(2)11-15(10-13)19-8-6-7-18-16(12-19)17(3,4)5/h9-11,16,18H,6-8,12H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane?
3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane has a molecular weight of 260.43 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3,5-dimethylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).