2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium

C21H24NO2+ — CID 118987991

IUPAC2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(COc2cccc(OC)c2)c1
InChIInChI=1S/C21H23NO2/c1-5-12-22(3)15-17(2)19-9-6-8-18(13-19)16-24-21-11-7-10-20(14-21)23-4/h1,6-11,13-14H,2,12,15-16H2,3-4H3/p+1
InChIKeyJXVBZFIJKSSFJJ-UHFFFAOYSA-O
MW322.43 g/mol
LogP2.44
Rot. Bonds8

About 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium

2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium (PubChem CID 118987991) has the molecular formula C21H24NO2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
PubChem CID118987991
Molecular FormulaC21H24NO2+
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)c1cccc(COc2cccc(OC)c2)c1
InChIInChI=1S/C21H23NO2/c1-5-12-22(3)15-17(2)19-9-6-8-18(13-19)16-24-21-11-7-10-20(14-21)23-4/h1,6-11,13-14H,2,12,15-16H2,3-4H3/p+1
InChIKeyJXVBZFIJKSSFJJ-UHFFFAOYSA-O
XLogP2.44
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium
CID 118987985
2-hydroxy-2-oxoacetate;methyl-[2-[3-(phenoxymethyl)phenyl]prop-2-enyl]-prop-2-ynylazanium
CID 118733365
2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
CID 118987166
N'-hydroxy-3-[(3-methoxyphenoxy)methyl]benzenecarboximidamide
CID 24699055
1-methoxy-3-[5-(3-methoxyphenyl)hexa-1,5-dien-2-yl]benzene
CID 122403772
N-[[3-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62453859
2-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 118733549
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylprop-2-en-1-amine
CID 118152194
2-benzylprop-2-enyl-methyl-prop-2-ynylazanium
CID 144859393
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
4-[(3-methoxyphenyl)methoxy]benzene-1,2-diamine
CID 69307184

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The IUPAC name of 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium (CID 118987991) is 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium.
What is the SMILES notation for 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The canonical SMILES for 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)c1cccc(COc2cccc(OC)c2)c1.
What is the InChIKey of 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
The InChIKey is JXVBZFIJKSSFJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO2/c1-5-12-22(3)15-17(2)19-9-6-8-18(13-19)16-24-21-11-7-10-20(14-21)23-4/h1,6-11,13-14H,2,12,15-16H2,3-4H3/p+1.
What are the key properties of 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium?
2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium has a molecular weight of 322.43 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enyl-methyl-prop-2-ynylazanium is sourced from PubChem (CID 118987991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).