2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine

C13H21N — CID 143317648

IUPAC2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine
SMILESC=C(C)/C=C/C(=C/C)/N=C/C(C)CC
InChIInChI=1S/C13H21N/c1-6-12(5)10-14-13(7-2)9-8-11(3)4/h7-10,12H,3,6H2,1-2,4-5H3/b9-8+,13-7-,14-10+
InChIKeyYYICVDFFWVAFRS-QUUDLIAOSA-N
MW191.32 g/mol
LogP4.14
Rot. Bonds5

About 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine

2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine (PubChem CID 143317648) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine.

Molecular Properties

Compound Name2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine
PubChem CID143317648
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine
SMILESC=C(C)/C=C/C(=C/C)/N=C/C(C)CC
InChIInChI=1S/C13H21N/c1-6-12(5)10-14-13(7-2)9-8-11(3)4/h7-10,12H,3,6H2,1-2,4-5H3/b9-8+,13-7-,14-10+
InChIKeyYYICVDFFWVAFRS-QUUDLIAOSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.14
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 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-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 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine?
The IUPAC name of 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine (CID 143317648) is 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine.
What is the SMILES notation for 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine?
The canonical SMILES for 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine is C=C(C)/C=C/C(=C/C)/N=C/C(C)CC.
What is the InChIKey of 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine?
The InChIKey is YYICVDFFWVAFRS-QUUDLIAOSA-N. The full InChI is InChI=1S/C13H21N/c1-6-12(5)10-14-13(7-2)9-8-11(3)4/h7-10,12H,3,6H2,1-2,4-5H3/b9-8+,13-7-,14-10+.
What are the key properties of 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine?
2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine has a molecular weight of 191.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2Z,4E)-6-methylhepta-2,4,6-trien-3-yl]butan-1-imine is sourced from PubChem (CID 143317648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).