5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

C21H29ClN2O — CID 57211691

IUPAC5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O/c1-16(17-7-9-19(22)10-8-17)18-13-20(15-21(2,3)14-18)23-25-12-6-11-24(4)5/h7-10,13,15,23H,1,6,11-12,14H2,2-5H3
InChIKeyRKTXKWAAYXUQSY-UHFFFAOYSA-N
MW360.93 g/mol
LogP5.07
Rot. Bonds8

About 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine

5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 57211691) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID57211691
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESC=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O/c1-16(17-7-9-19(22)10-8-17)18-13-20(15-21(2,3)14-18)23-25-12-6-11-24(4)5/h7-10,13,15,23H,1,6,11-12,14H2,2-5H3
InChIKeyRKTXKWAAYXUQSY-UHFFFAOYSA-N
XLogP5.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.07
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'}

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Related Compounds

3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
CID 23043751
3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
CID 23043765
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)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
CID 57033566
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57038779
5-[1-(3,4-dichlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57060596
5-[1-(4-chlorophenyl)ethenyl]-N-[2-(diethylamino)ethoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine
CID 57061223

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine (CID 57211691) is 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOCCCN(C)C)=CC(C)(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is RKTXKWAAYXUQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-16(17-7-9-19(22)10-8-17)18-13-20(15-21(2,3)14-18)23-25-12-6-11-24(4)5/h7-10,13,15,23H,1,6,11-12,14H2,2-5H3.
What are the key properties of 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine?
5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 360.93 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)ethenyl]-N-[3-(dimethylamino)propoxy]-3,3-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57211691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).