1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine

C16H23ClN2O — CID 57163179

IUPAC1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine
SMILESCCC=C(C=Cc1ccc(Cl)cc1)NOCCN(C)C
InChIInChI=1S/C16H23ClN2O/c1-4-5-16(18-20-13-12-19(2)3)11-8-14-6-9-15(17)10-7-14/h5-11,18H,4,12-13H2,1-3H3
InChIKeyOJUOPZVVVJJHOV-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.73
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine

1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine (PubChem CID 57163179) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine
PubChem CID57163179
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine
SMILESCCC=C(C=Cc1ccc(Cl)cc1)NOCCN(C)C
InChIInChI=1S/C16H23ClN2O/c1-4-5-16(18-20-13-12-19(2)3)11-8-14-6-9-15(17)10-7-14/h5-11,18H,4,12-13H2,1-3H3
InChIKeyOJUOPZVVVJJHOV-UHFFFAOYSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine (CID 57163179) is 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine is CCC=C(C=Cc1ccc(Cl)cc1)NOCCN(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine?
The InChIKey is OJUOPZVVVJJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-4-5-16(18-20-13-12-19(2)3)11-8-14-6-9-15(17)10-7-14/h5-11,18H,4,12-13H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine?
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine has a molecular weight of 294.83 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]hexa-1,3-dien-3-amine is sourced from PubChem (CID 57163179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).