N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine

C14H20BrN — CID 126565528

IUPACN-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine
SMILESC=C/C(Br)=C\N=C(\C1=CCCC1)C(C)CC
InChIInChI=1S/C14H20BrN/c1-4-11(3)14(12-8-6-7-9-12)16-10-13(15)5-2/h5,8,10-11H,2,4,6-7,9H2,1,3H3/b13-10+,16-14+
InChIKeyOAMRCOMTJASSHW-BMCDEEFISA-N
MW282.23 g/mol
LogP5.01
Rot. Bonds5

About N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine

N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine (PubChem CID 126565528) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine.

Molecular Properties

Compound NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine
PubChem CID126565528
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine
SMILESC=C/C(Br)=C\N=C(\C1=CCCC1)C(C)CC
InChIInChI=1S/C14H20BrN/c1-4-11(3)14(12-8-6-7-9-12)16-10-13(15)5-2/h5,8,10-11H,2,4,6-7,9H2,1,3H3/b13-10+,16-14+
InChIKeyOAMRCOMTJASSHW-BMCDEEFISA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine?
The IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine (CID 126565528) is N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine.
What is the SMILES notation for N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine?
The canonical SMILES for N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine is C=C/C(Br)=C\N=C(\C1=CCCC1)C(C)CC.
What is the InChIKey of N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine?
The InChIKey is OAMRCOMTJASSHW-BMCDEEFISA-N. The full InChI is InChI=1S/C14H20BrN/c1-4-11(3)14(12-8-6-7-9-12)16-10-13(15)5-2/h5,8,10-11H,2,4,6-7,9H2,1,3H3/b13-10+,16-14+.
What are the key properties of N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine?
N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine has a molecular weight of 282.23 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-bromobuta-1,3-dienyl]-1-(cyclopenten-1-yl)-2-methylbutan-1-imine is sourced from PubChem (CID 126565528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).