6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane

C12H19N3 — CID 115100787

IUPAC6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane
SMILESCC1(C)CNCCN(c2cccnc2)C1
InChIInChI=1S/C12H19N3/c1-12(2)9-14-6-7-15(10-12)11-4-3-5-13-8-11/h3-5,8,14H,6-7,9-10H2,1-2H3
InChIKeyGXUXXHMVSROLDC-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.52
Rot. Bonds1

About 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane

6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane (PubChem CID 115100787) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane
PubChem CID115100787
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane
SMILESCC1(C)CNCCN(c2cccnc2)C1
InChIInChI=1S/C12H19N3/c1-12(2)9-14-6-7-15(10-12)11-4-3-5-13-8-11/h3-5,8,14H,6-7,9-10H2,1-2H3
InChIKeyGXUXXHMVSROLDC-UHFFFAOYSA-N
XLogP1.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane?
The IUPAC name of 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane (CID 115100787) is 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane.
What is the SMILES notation for 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane?
The canonical SMILES for 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane is CC1(C)CNCCN(c2cccnc2)C1.
What is the InChIKey of 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane?
The InChIKey is GXUXXHMVSROLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-12(2)9-14-6-7-15(10-12)11-4-3-5-13-8-11/h3-5,8,14H,6-7,9-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane?
6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane has a molecular weight of 205.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-pyridin-3-yl-1,4-diazepane is sourced from PubChem (CID 115100787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).