3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane

C17H22N2 — CID 64948746

IUPAC3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane
SMILESCC1(C)CN(c2ccc3ccccc3c2)CCCN1
InChIInChI=1S/C17H22N2/c1-17(2)13-19(11-5-10-18-17)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3
InChIKeyWWGNTDLWCUVEJA-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.42
Rot. Bonds1

About 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane

3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane (PubChem CID 64948746) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane
PubChem CID64948746
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane
SMILESCC1(C)CN(c2ccc3ccccc3c2)CCCN1
InChIInChI=1S/C17H22N2/c1-17(2)13-19(11-5-10-18-17)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3
InChIKeyWWGNTDLWCUVEJA-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane (CID 64948746) is 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane is CC1(C)CN(c2ccc3ccccc3c2)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane?
The InChIKey is WWGNTDLWCUVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-17(2)13-19(11-5-10-18-17)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,18H,5,10-11,13H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane?
3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane has a molecular weight of 254.38 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-naphthalen-2-yl-1,4-diazepane is sourced from PubChem (CID 64948746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).