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

C18H27ClN2O — CID 57247104

IUPAC1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine
SMILESCCC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC
InChIInChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h7-13,20H,4-6,14-15H2,1-3H3
InChIKeyXOYVXIUAYFLSPU-UHFFFAOYSA-N
MW322.88 g/mol
LogP4.51
Rot. Bonds10

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

1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine (PubChem CID 57247104) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine
PubChem CID57247104
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine
SMILESCCC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC
InChIInChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h7-13,20H,4-6,14-15H2,1-3H3
InChIKeyXOYVXIUAYFLSPU-UHFFFAOYSA-N
XLogP4.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.51
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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Related Compounds

2-[(4-chlorophenyl)methylamino]oxy-N,N-diethylethanamine
CID 3046188
2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
CID 18993393
2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
CID 22858383
2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-dimethylethanamine
CID 22858384
2-[1-(4-chlorophenyl)hex-1-en-3-ylideneamino]oxy-N,N-dimethylethanamine
CID 54098527
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine (CID 57247104) is 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine is CCC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine?
The InChIKey is XOYVXIUAYFLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h7-13,20H,4-6,14-15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine?
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]hexa-1,3-dien-3-amine has a molecular weight of 322.88 g/mol, XLogP of 4.51, 10 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-(diethylamino)ethoxy]hexa-1,3-dien-3-amine is sourced from PubChem (CID 57247104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).