5,5-dimethyl-N-propyl-1H-azepin-2-imine

C11H18N2 — CID 174301745

IUPAC5,5-dimethyl-N-propyl-1H-azepin-2-imine
SMILESCCC/N=C1\C=CC(C)(C)C=CN1
InChIInChI=1S/C11H18N2/c1-4-8-12-10-5-6-11(2,3)7-9-13-10/h5-7,9H,4,8H2,1-3H3,(H,12,13)
InChIKeyYAIKEZWYCHKNIJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.49
Rot. Bonds2

About 5,5-dimethyl-N-propyl-1H-azepin-2-imine

5,5-dimethyl-N-propyl-1H-azepin-2-imine (PubChem CID 174301745) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5,5-dimethyl-N-propyl-1H-azepin-2-imine.

Molecular Properties

Compound Name5,5-dimethyl-N-propyl-1H-azepin-2-imine
PubChem CID174301745
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5,5-dimethyl-N-propyl-1H-azepin-2-imine
SMILESCCC/N=C1\C=CC(C)(C)C=CN1
InChIInChI=1S/C11H18N2/c1-4-8-12-10-5-6-11(2,3)7-9-13-10/h5-7,9H,4,8H2,1-3H3,(H,12,13)
InChIKeyYAIKEZWYCHKNIJ-UHFFFAOYSA-N
XLogP2.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
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 ≤ 101

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 5,5-dimethyl-N-propyl-1H-azepin-2-imine?
The IUPAC name of 5,5-dimethyl-N-propyl-1H-azepin-2-imine (CID 174301745) is 5,5-dimethyl-N-propyl-1H-azepin-2-imine.
What is the SMILES notation for 5,5-dimethyl-N-propyl-1H-azepin-2-imine?
The canonical SMILES for 5,5-dimethyl-N-propyl-1H-azepin-2-imine is CCC/N=C1\C=CC(C)(C)C=CN1.
What is the InChIKey of 5,5-dimethyl-N-propyl-1H-azepin-2-imine?
The InChIKey is YAIKEZWYCHKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-8-12-10-5-6-11(2,3)7-9-13-10/h5-7,9H,4,8H2,1-3H3,(H,12,13).
What are the key properties of 5,5-dimethyl-N-propyl-1H-azepin-2-imine?
5,5-dimethyl-N-propyl-1H-azepin-2-imine has a molecular weight of 178.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-propyl-1H-azepin-2-imine is sourced from PubChem (CID 174301745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).