3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane

C16H26N2 — CID 64941714

IUPAC3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane
SMILESCC(C)c1ccc(N2CCCNC(C)(C)C2)cc1
InChIInChI=1S/C16H26N2/c1-13(2)14-6-8-15(9-7-14)18-11-5-10-17-16(3,4)12-18/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyAWPUPXKAPJMHAL-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.39
Rot. Bonds2

About 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane

3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane (PubChem CID 64941714) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane
PubChem CID64941714
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane
SMILESCC(C)c1ccc(N2CCCNC(C)(C)C2)cc1
InChIInChI=1S/C16H26N2/c1-13(2)14-6-8-15(9-7-14)18-11-5-10-17-16(3,4)12-18/h6-9,13,17H,5,10-12H2,1-4H3
InChIKeyAWPUPXKAPJMHAL-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane (CID 64941714) is 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane is CC(C)c1ccc(N2CCCNC(C)(C)C2)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane?
The InChIKey is AWPUPXKAPJMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)14-6-8-15(9-7-14)18-11-5-10-17-16(3,4)12-18/h6-9,13,17H,5,10-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane?
3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-propan-2-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 64941714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).