5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

C15H26FN3 — CID 123417312

IUPAC5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(C)C(C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C15H26FN3/c1-6-12-7-14(13(16)8-18-15(12)17)19-11(5)10(4)9(2)3/h8-12H,6-7H2,1-5H3,(H2,17,18)/b19-14+
InChIKeyFXQXDTCMFSPSHY-XMHGGMMESA-N
MW267.39 g/mol
LogP3.71
Rot. Bonds4

About 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine

5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (PubChem CID 123417312) has the molecular formula C15H26FN3 and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.

Molecular Properties

Compound Name5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
PubChem CID123417312
Molecular FormulaC15H26FN3
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(C)C(C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C15H26FN3/c1-6-12-7-14(13(16)8-18-15(12)17)19-11(5)10(4)9(2)3/h8-12H,6-7H2,1-5H3,(H2,17,18)/b19-14+
InChIKeyFXQXDTCMFSPSHY-XMHGGMMESA-N
XLogP3.71
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The IUPAC name of 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine (CID 123417312) is 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine.
What is the SMILES notation for 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The canonical SMILES for 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is CCC1C/C(=N\C(C)C(C)C(C)C)C(F)=CN=C1N.
What is the InChIKey of 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
The InChIKey is FXQXDTCMFSPSHY-XMHGGMMESA-N. The full InChI is InChI=1S/C15H26FN3/c1-6-12-7-14(13(16)8-18-15(12)17)19-11(5)10(4)9(2)3/h8-12H,6-7H2,1-5H3,(H2,17,18)/b19-14+.
What are the key properties of 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine?
5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine has a molecular weight of 267.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine is sourced from PubChem (CID 123417312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).