6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine

C14H24ClN3 — CID 123506096

IUPAC6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(CC)C(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C14H24ClN3/c1-5-10-7-13(11(15)8-17-14(10)16)18-12(6-2)9(3)4/h8-10,12H,5-7H2,1-4H3,(H2,16,17)/b18-13+
InChIKeyDWPAKWMJRFIFQO-QGOAFFKASA-N
MW269.82 g/mol
LogP3.73
Rot. Bonds4

About 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine

6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine (PubChem CID 123506096) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine.

Molecular Properties

Compound Name6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine
PubChem CID123506096
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine
SMILESCCC1C/C(=N\C(CC)C(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C14H24ClN3/c1-5-10-7-13(11(15)8-17-14(10)16)18-12(6-2)9(3)4/h8-10,12H,5-7H2,1-4H3,(H2,16,17)/b18-13+
InChIKeyDWPAKWMJRFIFQO-QGOAFFKASA-N
XLogP3.73
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.73
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 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine?
The IUPAC name of 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine (CID 123506096) is 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine.
What is the SMILES notation for 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine?
The canonical SMILES for 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine is CCC1C/C(=N\C(CC)C(C)C)C(Cl)=CN=C1N.
What is the InChIKey of 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine?
The InChIKey is DWPAKWMJRFIFQO-QGOAFFKASA-N. The full InChI is InChI=1S/C14H24ClN3/c1-5-10-7-13(11(15)8-17-14(10)16)18-12(6-2)9(3)4/h8-10,12H,5-7H2,1-4H3,(H2,16,17)/b18-13+.
What are the key properties of 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine?
6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine has a molecular weight of 269.82 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-5-(2-methylpentan-3-ylimino)-3,4-dihydroazepin-2-amine is sourced from PubChem (CID 123506096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).