N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine

C12H21N — CID 126591146

IUPACN-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine
SMILESC=C/C=C(\CC)C(C)C(C)(C)N=C
InChIInChI=1S/C12H21N/c1-7-9-11(8-2)10(3)12(4,5)13-6/h7,9-10H,1,6,8H2,2-5H3/b11-9+
InChIKeyJUDIRHLDLPSFNZ-PKNBQFBNSA-N
MW179.31 g/mol
LogP3.62
Rot. Bonds5

About N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine

N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine (PubChem CID 126591146) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine
PubChem CID126591146
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine
SMILESC=C/C=C(\CC)C(C)C(C)(C)N=C
InChIInChI=1S/C12H21N/c1-7-9-11(8-2)10(3)12(4,5)13-6/h7,9-10H,1,6,8H2,2-5H3/b11-9+
InChIKeyJUDIRHLDLPSFNZ-PKNBQFBNSA-N
XLogP3.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.62
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-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine?
The IUPAC name of N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine (CID 126591146) is N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine.
What is the SMILES notation for N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine?
The canonical SMILES for N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine is C=C/C=C(\CC)C(C)C(C)(C)N=C.
What is the InChIKey of N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine?
The InChIKey is JUDIRHLDLPSFNZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H21N/c1-7-9-11(8-2)10(3)12(4,5)13-6/h7,9-10H,1,6,8H2,2-5H3/b11-9+.
What are the key properties of N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine?
N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine has a molecular weight of 179.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-ethyl-2,3-dimethylhepta-4,6-dien-2-yl]methanimine is sourced from PubChem (CID 126591146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).