2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine

C10H16ClNO — CID 123383310

IUPAC2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine
SMILESC=C(Cl)C=CC(=C)OCCN(C)C
InChIInChI=1S/C10H16ClNO/c1-9(11)5-6-10(2)13-8-7-12(3)4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyBWKKMSLVXDXAMJ-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.39
Rot. Bonds6

About 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine

2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine (PubChem CID 123383310) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine
PubChem CID123383310
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine
SMILESC=C(Cl)C=CC(=C)OCCN(C)C
InChIInChI=1S/C10H16ClNO/c1-9(11)5-6-10(2)13-8-7-12(3)4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyBWKKMSLVXDXAMJ-UHFFFAOYSA-N
XLogP2.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
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 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine?
The IUPAC name of 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine (CID 123383310) is 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine is C=C(Cl)C=CC(=C)OCCN(C)C.
What is the InChIKey of 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine?
The InChIKey is BWKKMSLVXDXAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c1-9(11)5-6-10(2)13-8-7-12(3)4/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine?
2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine has a molecular weight of 201.70 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorohexa-1,3,5-trien-2-yloxy)-N,N-dimethylethanamine is sourced from PubChem (CID 123383310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).