ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine

C11H20N2 — CID 153374580

IUPACethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine
SMILESCC.CC1=CCC(C(C)C)=NC=N1
InChIInChI=1S/C9H14N2.C2H6/c1-7(2)9-5-4-8(3)10-6-11-9;1-2/h4,6-7H,5H2,1-3H3;1-2H3
InChIKeyKBOFMQYNDHRZCU-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.45
Rot. Bonds1

About ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine

ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine (PubChem CID 153374580) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine.

Molecular Properties

Compound Nameethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine
PubChem CID153374580
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Nameethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine
SMILESCC.CC1=CCC(C(C)C)=NC=N1
InChIInChI=1S/C9H14N2.C2H6/c1-7(2)9-5-4-8(3)10-6-11-9;1-2/h4,6-7H,5H2,1-3H3;1-2H3
InChIKeyKBOFMQYNDHRZCU-UHFFFAOYSA-N
XLogP3.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine?
The IUPAC name of ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine (CID 153374580) is ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine.
What is the SMILES notation for ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine?
The canonical SMILES for ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine is CC.CC1=CCC(C(C)C)=NC=N1.
What is the InChIKey of ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine?
The InChIKey is KBOFMQYNDHRZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C2H6/c1-7(2)9-5-4-8(3)10-6-11-9;1-2/h4,6-7H,5H2,1-3H3;1-2H3.
What are the key properties of ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine?
ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine has a molecular weight of 180.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-4-propan-2-yl-5H-1,3-diazepine is sourced from PubChem (CID 153374580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).