2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H18N2 — CID 10012278

IUPAC2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC/C=C/CC1CCCCC(N)=N1
InChIInChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3,(H2,11,12)/b3-2+
InChIKeyJYALIDLLQJSBKD-NSCUHMNNSA-N
MW166.27 g/mol
LogP2.25
Rot. Bonds2

About 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 10012278) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID10012278
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC/C=C/CC1CCCCC(N)=N1
InChIInChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3,(H2,11,12)/b3-2+
InChIKeyJYALIDLLQJSBKD-NSCUHMNNSA-N
XLogP2.25
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.25
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 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 10012278) is 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C/C=C/CC1CCCCC(N)=N1.
What is the InChIKey of 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JYALIDLLQJSBKD-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3,(H2,11,12)/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 166.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 10012278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).