6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine

C12H17N3 — CID 90126466

IUPAC6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
SMILESC=CC1=CN=C(N)C(=C)C=C1NC(C)C
InChIInChI=1S/C12H17N3/c1-5-10-7-14-12(13)9(4)6-11(10)15-8(2)3/h5-8,15H,1,4H2,2-3H3,(H2,13,14)
InChIKeyWMSPMLWXOOIXLG-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.87
Rot. Bonds3

About 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine

6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine (PubChem CID 90126466) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine.

Molecular Properties

Compound Name6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
PubChem CID90126466
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
SMILESC=CC1=CN=C(N)C(=C)C=C1NC(C)C
InChIInChI=1S/C12H17N3/c1-5-10-7-14-12(13)9(4)6-11(10)15-8(2)3/h5-8,15H,1,4H2,2-3H3,(H2,13,14)
InChIKeyWMSPMLWXOOIXLG-UHFFFAOYSA-N
XLogP1.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The IUPAC name of 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine (CID 90126466) is 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine.
What is the SMILES notation for 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The canonical SMILES for 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine is C=CC1=CN=C(N)C(=C)C=C1NC(C)C.
What is the InChIKey of 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The InChIKey is WMSPMLWXOOIXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-5-10-7-14-12(13)9(4)6-11(10)15-8(2)3/h5-8,15H,1,4H2,2-3H3,(H2,13,14).
What are the key properties of 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine has a molecular weight of 203.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine is sourced from PubChem (CID 90126466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).