N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline

C22H28ClNO — CID 57308757

IUPACN-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline
SMILESC=C(c1ccc(Cl)cc1)c1ccc(NCCCOCCCC)c(C)c1
InChIInChI=1S/C22H28ClNO/c1-4-5-14-25-15-6-13-24-22-12-9-20(16-17(22)2)18(3)19-7-10-21(23)11-8-19/h7-12,16,24H,3-6,13-15H2,1-2H3
InChIKeyZPVVZODTTPUHGV-UHFFFAOYSA-N
MW357.93 g/mol
LogP6.33
Rot. Bonds10

About N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline

N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline (PubChem CID 57308757) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline
PubChem CID57308757
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC NameN-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline
SMILESC=C(c1ccc(Cl)cc1)c1ccc(NCCCOCCCC)c(C)c1
InChIInChI=1S/C22H28ClNO/c1-4-5-14-25-15-6-13-24-22-12-9-20(16-17(22)2)18(3)19-7-10-21(23)11-8-19/h7-12,16,24H,3-6,13-15H2,1-2H3
InChIKeyZPVVZODTTPUHGV-UHFFFAOYSA-N
XLogP6.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline?
The IUPAC name of N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline (CID 57308757) is N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline.
What is the SMILES notation for N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline?
The canonical SMILES for N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline is C=C(c1ccc(Cl)cc1)c1ccc(NCCCOCCCC)c(C)c1.
What is the InChIKey of N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline?
The InChIKey is ZPVVZODTTPUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO/c1-4-5-14-25-15-6-13-24-22-12-9-20(16-17(22)2)18(3)19-7-10-21(23)11-8-19/h7-12,16,24H,3-6,13-15H2,1-2H3.
What are the key properties of N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline?
N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline has a molecular weight of 357.93 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-[1-(4-chlorophenyl)ethenyl]-2-methylaniline is sourced from PubChem (CID 57308757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).