1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine

C10H16N2 — CID 166876811

IUPAC1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine
SMILESC=C(N)C1N=C(C)CC=CC1C
InChIInChI=1S/C10H16N2/c1-7-5-4-6-8(2)12-10(7)9(3)11/h4-5,7,10H,3,6,11H2,1-2H3
InChIKeyLMUFSBAASHVEQG-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.88
Rot. Bonds1

About 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine

1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine (PubChem CID 166876811) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine.

Molecular Properties

Compound Name1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine
PubChem CID166876811
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine
SMILESC=C(N)C1N=C(C)CC=CC1C
InChIInChI=1S/C10H16N2/c1-7-5-4-6-8(2)12-10(7)9(3)11/h4-5,7,10H,3,6,11H2,1-2H3
InChIKeyLMUFSBAASHVEQG-UHFFFAOYSA-N
XLogP1.88
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine?
The IUPAC name of 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine (CID 166876811) is 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine.
What is the SMILES notation for 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine?
The canonical SMILES for 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine is C=C(N)C1N=C(C)CC=CC1C.
What is the InChIKey of 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine?
The InChIKey is LMUFSBAASHVEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-7-5-4-6-8(2)12-10(7)9(3)11/h4-5,7,10H,3,6,11H2,1-2H3.
What are the key properties of 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine?
1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine has a molecular weight of 164.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyl-3,6-dihydro-2H-azepin-2-yl)ethenamine is sourced from PubChem (CID 166876811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).