3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

C16H26N2 — CID 64869807

IUPAC3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CC(C)(C)NCCC2C)cc1
InChIInChI=1S/C16H26N2/c1-13-5-7-15(8-6-13)11-18-12-16(3,4)17-10-9-14(18)2/h5-8,14,17H,9-12H2,1-4H3
InChIKeyVWOAHGUHYAYFSA-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.96
Rot. Bonds2

About 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (PubChem CID 64869807) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
PubChem CID64869807
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CC(C)(C)NCCC2C)cc1
InChIInChI=1S/C16H26N2/c1-13-5-7-15(8-6-13)11-18-12-16(3,4)17-10-9-14(18)2/h5-8,14,17H,9-12H2,1-4H3
InChIKeyVWOAHGUHYAYFSA-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (CID 64869807) is 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is Cc1ccc(CN2CC(C)(C)NCCC2C)cc1.
What is the InChIKey of 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is VWOAHGUHYAYFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-5-7-15(8-6-13)11-18-12-16(3,4)17-10-9-14(18)2/h5-8,14,17H,9-12H2,1-4H3.
What are the key properties of 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 64869807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).