2-ethyl-N,6,6-trimethylazepin-3-amine

C11H18N2 — CID 138573251

IUPAC2-ethyl-N,6,6-trimethylazepin-3-amine
SMILESCCC1=C(NC)C=CC(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-5-9-10(12-4)6-7-11(2,3)8-13-9/h6-8,12H,5H2,1-4H3
InChIKeyMKRTUUQFZULVJS-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.49
Rot. Bonds2

About 2-ethyl-N,6,6-trimethylazepin-3-amine

2-ethyl-N,6,6-trimethylazepin-3-amine (PubChem CID 138573251) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-ethyl-N,6,6-trimethylazepin-3-amine.

Molecular Properties

Compound Name2-ethyl-N,6,6-trimethylazepin-3-amine
PubChem CID138573251
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-ethyl-N,6,6-trimethylazepin-3-amine
SMILESCCC1=C(NC)C=CC(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-5-9-10(12-4)6-7-11(2,3)8-13-9/h6-8,12H,5H2,1-4H3
InChIKeyMKRTUUQFZULVJS-UHFFFAOYSA-N
XLogP2.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,6,6-trimethylazepin-3-amine?
The IUPAC name of 2-ethyl-N,6,6-trimethylazepin-3-amine (CID 138573251) is 2-ethyl-N,6,6-trimethylazepin-3-amine.
What is the SMILES notation for 2-ethyl-N,6,6-trimethylazepin-3-amine?
The canonical SMILES for 2-ethyl-N,6,6-trimethylazepin-3-amine is CCC1=C(NC)C=CC(C)(C)C=N1.
What is the InChIKey of 2-ethyl-N,6,6-trimethylazepin-3-amine?
The InChIKey is MKRTUUQFZULVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-9-10(12-4)6-7-11(2,3)8-13-9/h6-8,12H,5H2,1-4H3.
What are the key properties of 2-ethyl-N,6,6-trimethylazepin-3-amine?
2-ethyl-N,6,6-trimethylazepin-3-amine has a molecular weight of 178.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,6,6-trimethylazepin-3-amine is sourced from PubChem (CID 138573251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).