4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine

C11H16N2 — CID 138600426

IUPAC4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine
SMILESC/C=C\CC1C=CN=CC(N)=C1C
InChIInChI=1S/C11H16N2/c1-3-4-5-10-6-7-13-8-11(12)9(10)2/h3-4,6-8,10H,5,12H2,1-2H3/b4-3-
InChIKeyVQNLHXSOYAJQTN-ARJAWSKDSA-N
MW176.26 g/mol
LogP2.40
Rot. Bonds2

About 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine

4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine (PubChem CID 138600426) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine.

Molecular Properties

Compound Name4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine
PubChem CID138600426
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine
SMILESC/C=C\CC1C=CN=CC(N)=C1C
InChIInChI=1S/C11H16N2/c1-3-4-5-10-6-7-13-8-11(12)9(10)2/h3-4,6-8,10H,5,12H2,1-2H3/b4-3-
InChIKeyVQNLHXSOYAJQTN-ARJAWSKDSA-N
XLogP2.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.40
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 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine?
The IUPAC name of 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine (CID 138600426) is 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine.
What is the SMILES notation for 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine?
The canonical SMILES for 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine is C/C=C\CC1C=CN=CC(N)=C1C.
What is the InChIKey of 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine?
The InChIKey is VQNLHXSOYAJQTN-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-5-10-6-7-13-8-11(12)9(10)2/h3-4,6-8,10H,5,12H2,1-2H3/b4-3-.
What are the key properties of 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine?
4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine has a molecular weight of 176.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-enyl]-5-methyl-4H-azepin-6-amine is sourced from PubChem (CID 138600426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).