6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline

C22H28ClNO — CID 70393158

IUPAC6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline
SMILESC=C(c1ccc(Cl)cc1)c1ccc(CC)c(C)c1NC(CC)OCC
InChIInChI=1S/C22H28ClNO/c1-6-17-11-14-20(15(4)18-9-12-19(23)13-10-18)22(16(17)5)24-21(7-2)25-8-3/h9-14,21,24H,4,6-8H2,1-3,5H3
InChIKeyNVAYYIJNFCHUMN-UHFFFAOYSA-N
MW357.93 g/mol
LogP6.46
Rot. Bonds8

About 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline

6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline (PubChem CID 70393158) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline
PubChem CID70393158
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC Name6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline
SMILESC=C(c1ccc(Cl)cc1)c1ccc(CC)c(C)c1NC(CC)OCC
InChIInChI=1S/C22H28ClNO/c1-6-17-11-14-20(15(4)18-9-12-19(23)13-10-18)22(16(17)5)24-21(7-2)25-8-3/h9-14,21,24H,4,6-8H2,1-3,5H3
InChIKeyNVAYYIJNFCHUMN-UHFFFAOYSA-N
XLogP6.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline?
The IUPAC name of 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline (CID 70393158) is 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline.
What is the SMILES notation for 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline?
The canonical SMILES for 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline is C=C(c1ccc(Cl)cc1)c1ccc(CC)c(C)c1NC(CC)OCC.
What is the InChIKey of 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline?
The InChIKey is NVAYYIJNFCHUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO/c1-6-17-11-14-20(15(4)18-9-12-19(23)13-10-18)22(16(17)5)24-21(7-2)25-8-3/h9-14,21,24H,4,6-8H2,1-3,5H3.
What are the key properties of 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline?
6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline has a molecular weight of 357.93 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)ethenyl]-N-(1-ethoxypropyl)-3-ethyl-2-methylaniline is sourced from PubChem (CID 70393158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).