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

C17H25ClN2O — CID 57037626

IUPAC1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
SMILESCC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC
InChIInChI=1S/C17H25ClN2O/c1-4-17(19-21-14-13-20(5-2)6-3)12-9-15-7-10-16(18)11-8-15/h4,7-12,19H,5-6,13-14H2,1-3H3
InChIKeyISOZVPXTLDTQFZ-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.12
Rot. Bonds9

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

1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine (PubChem CID 57037626) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
PubChem CID57037626
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
SMILESCC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC
InChIInChI=1S/C17H25ClN2O/c1-4-17(19-21-14-13-20(5-2)6-3)12-9-15-7-10-16(18)11-8-15/h4,7-12,19H,5-6,13-14H2,1-3H3
InChIKeyISOZVPXTLDTQFZ-UHFFFAOYSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.12
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]penta-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine (CID 57037626) is 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine is CC=C(C=Cc1ccc(Cl)cc1)NOCCN(CC)CC.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine?
The InChIKey is ISOZVPXTLDTQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-4-17(19-21-14-13-20(5-2)6-3)12-9-15-7-10-16(18)11-8-15/h4,7-12,19H,5-6,13-14H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine?
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine has a molecular weight of 308.85 g/mol, XLogP of 4.12, 9 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]penta-1,3-dien-3-amine is sourced from PubChem (CID 57037626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).