2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine

C13H21N — CID 162270844

IUPAC2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine
SMILESC=C1CC=CC(C(C)C)=C(C(C)C)N1
InChIInChI=1S/C13H21N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8-10,14H,5,7H2,1-4H3
InChIKeySBONESPXDOCESS-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.62
Rot. Bonds2

About 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine

2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine (PubChem CID 162270844) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine.

Molecular Properties

Compound Name2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine
PubChem CID162270844
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine
SMILESC=C1CC=CC(C(C)C)=C(C(C)C)N1
InChIInChI=1S/C13H21N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8-10,14H,5,7H2,1-4H3
InChIKeySBONESPXDOCESS-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine?
The IUPAC name of 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine (CID 162270844) is 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine.
What is the SMILES notation for 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine?
The canonical SMILES for 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine is C=C1CC=CC(C(C)C)=C(C(C)C)N1.
What is the InChIKey of 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine?
The InChIKey is SBONESPXDOCESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-9(2)12-8-6-7-11(5)14-13(12)10(3)4/h6,8-10,14H,5,7H2,1-4H3.
What are the key properties of 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine?
2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine has a molecular weight of 191.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6,7-di(propan-2-yl)-1,3-dihydroazepine is sourced from PubChem (CID 162270844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).