N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine

C8H12BrN — CID 123160236

IUPACN-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine
SMILESC=C(N=C(C)C)/C(Br)=C\C
InChIInChI=1S/C8H12BrN/c1-5-8(9)7(4)10-6(2)3/h5H,4H2,1-3H3/b8-5+
InChIKeyJXMNPNPJJAXZQZ-VMPITWQZSA-N
MW202.09 g/mol
LogP3.28
Rot. Bonds2

About N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine

N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine (PubChem CID 123160236) has the molecular formula C8H12BrN and a molecular weight of 202.09 g/mol. Its IUPAC name is N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine
PubChem CID123160236
Molecular FormulaC8H12BrN
Molecular Weight202.09 g/mol
Exact Mass201.02
IUPAC NameN-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine
SMILESC=C(N=C(C)C)/C(Br)=C\C
InChIInChI=1S/C8H12BrN/c1-5-8(9)7(4)10-6(2)3/h5H,4H2,1-3H3/b8-5+
InChIKeyJXMNPNPJJAXZQZ-VMPITWQZSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 53.28
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'}

Analyze N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine?
The IUPAC name of N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine (CID 123160236) is N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine.
What is the SMILES notation for N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine?
The canonical SMILES for N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine is C=C(N=C(C)C)/C(Br)=C\C.
What is the InChIKey of N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine?
The InChIKey is JXMNPNPJJAXZQZ-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12BrN/c1-5-8(9)7(4)10-6(2)3/h5H,4H2,1-3H3/b8-5+.
What are the key properties of N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine?
N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine has a molecular weight of 202.09 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-bromopenta-1,3-dien-2-yl]propan-2-imine is sourced from PubChem (CID 123160236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).