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

C10H17NO — CID 160992697

IUPACN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine
SMILESC=C(/N=C/CC)/C(=C\CC)OC
InChIInChI=1S/C10H17NO/c1-5-7-10(12-4)9(3)11-8-6-2/h7-8H,3,5-6H2,1-2,4H3/b10-7+,11-8+
InChIKeyTUVQUPJKRLSVPY-AMMQDNIMSA-N
MW167.25 g/mol
LogP2.92
Rot. Bonds5

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

N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine (PubChem CID 160992697) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine.

Molecular Properties

Compound NameN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine
PubChem CID160992697
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine
SMILESC=C(/N=C/CC)/C(=C\CC)OC
InChIInChI=1S/C10H17NO/c1-5-7-10(12-4)9(3)11-8-6-2/h7-8H,3,5-6H2,1-2,4H3/b10-7+,11-8+
InChIKeyTUVQUPJKRLSVPY-AMMQDNIMSA-N
XLogP2.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-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-methoxyhexa-1,3-dien-2-yl]propan-1-imine?
The IUPAC name of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine (CID 160992697) is N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine.
What is the SMILES notation for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine?
The canonical SMILES for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine is C=C(/N=C/CC)/C(=C\CC)OC.
What is the InChIKey of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine?
The InChIKey is TUVQUPJKRLSVPY-AMMQDNIMSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-7-10(12-4)9(3)11-8-6-2/h7-8H,3,5-6H2,1-2,4H3/b10-7+,11-8+.
What are the key properties of N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine?
N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine has a molecular weight of 167.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-methoxyhexa-1,3-dien-2-yl]propan-1-imine is sourced from PubChem (CID 160992697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).