7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine

C10H16N2O — CID 130013666

IUPAC7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine
SMILESCC1=CC=CN=C(OC(C)(C)C)N1
InChIInChI=1S/C10H16N2O/c1-8-6-5-7-11-9(12-8)13-10(2,3)4/h5-7H,1-4H3,(H,11,12)
InChIKeyGENYZSSTVRAPKE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.18
Rot. Bonds

About 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine

7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine (PubChem CID 130013666) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine.

Molecular Properties

Compound Name7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine
PubChem CID130013666
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine
SMILESCC1=CC=CN=C(OC(C)(C)C)N1
InChIInChI=1S/C10H16N2O/c1-8-6-5-7-11-9(12-8)13-10(2,3)4/h5-7H,1-4H3,(H,11,12)
InChIKeyGENYZSSTVRAPKE-UHFFFAOYSA-N
XLogP2.18
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine?
The IUPAC name of 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine (CID 130013666) is 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine.
What is the SMILES notation for 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine?
The canonical SMILES for 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine is CC1=CC=CN=C(OC(C)(C)C)N1.
What is the InChIKey of 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine?
The InChIKey is GENYZSSTVRAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8-6-5-7-11-9(12-8)13-10(2,3)4/h5-7H,1-4H3,(H,11,12).
What are the key properties of 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine?
7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine has a molecular weight of 180.25 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine is sourced from PubChem (CID 130013666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).