N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine

C12H21N — CID 90975867

IUPACN-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine
SMILESCCC(C)=CC(=CN=C(C)C)CC
InChIInChI=1S/C12H21N/c1-6-11(5)8-12(7-2)9-13-10(3)4/h8-9H,6-7H2,1-5H3
InChIKeyFDLORGMMNGHJQZ-UHFFFAOYSA-N
MW179.31 g/mol
LogP4.12
Rot. Bonds4

About N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine

N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine (PubChem CID 90975867) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine.

Molecular Properties

Compound NameN-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine
PubChem CID90975867
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine
SMILESCCC(C)=CC(=CN=C(C)C)CC
InChIInChI=1S/C12H21N/c1-6-11(5)8-12(7-2)9-13-10(3)4/h8-9H,6-7H2,1-5H3
InChIKeyFDLORGMMNGHJQZ-UHFFFAOYSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.12
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-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine?
The IUPAC name of N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine (CID 90975867) is N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine.
What is the SMILES notation for N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine?
The canonical SMILES for N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine is CCC(C)=CC(=CN=C(C)C)CC.
What is the InChIKey of N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine?
The InChIKey is FDLORGMMNGHJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-11(5)8-12(7-2)9-13-10(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine?
N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine has a molecular weight of 179.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4-methylhexa-1,3-dienyl)propan-2-imine is sourced from PubChem (CID 90975867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).