(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine

C11H20ClNO — CID 134402188

IUPAC(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine
SMILESC=C(OC)/C(Cl)=C\CC(C)CNCC
InChIInChI=1S/C11H20ClNO/c1-5-13-8-9(2)6-7-11(12)10(3)14-4/h7,9,13H,3,5-6,8H2,1-2,4H3/b11-7+
InChIKeyHOEWPIAHIHSNRS-YRNVUSSQSA-N
MW217.74 g/mol
LogP2.90
Rot. Bonds7

About (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine

(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine (PubChem CID 134402188) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine
PubChem CID134402188
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine
SMILESC=C(OC)/C(Cl)=C\CC(C)CNCC
InChIInChI=1S/C11H20ClNO/c1-5-13-8-9(2)6-7-11(12)10(3)14-4/h7,9,13H,3,5-6,8H2,1-2,4H3/b11-7+
InChIKeyHOEWPIAHIHSNRS-YRNVUSSQSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine?
The IUPAC name of (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine (CID 134402188) is (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine.
What is the SMILES notation for (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine?
The canonical SMILES for (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine is C=C(OC)/C(Cl)=C\CC(C)CNCC.
What is the InChIKey of (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine?
The InChIKey is HOEWPIAHIHSNRS-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-5-13-8-9(2)6-7-11(12)10(3)14-4/h7,9,13H,3,5-6,8H2,1-2,4H3/b11-7+.
What are the key properties of (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine?
(4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine has a molecular weight of 217.74 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-chloro-N-ethyl-6-methoxy-2-methylhepta-4,6-dien-1-amine is sourced from PubChem (CID 134402188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).