N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline

C19H24INO4 — CID 141145265

IUPACN-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline
SMILESCOc1cccc(OC[C@H](C)N(c2c(C)cc(C)cc2C)I(=O)=O)c1
InChIInChI=1S/C19H24INO4/c1-13-9-14(2)19(15(3)10-13)21(20(22)23)16(4)12-25-18-8-6-7-17(11-18)24-5/h6-11,16H,12H2,1-5H3/t16-/m0/s1
InChIKeyXYPKOUAVFOGAFX-INIZCTEOSA-N
MW457.31 g/mol
LogP5.01
Rot. Bonds7

About N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline

N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline (PubChem CID 141145265) has the molecular formula C19H24INO4 and a molecular weight of 457.31 g/mol. Its IUPAC name is N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline
PubChem CID141145265
Molecular FormulaC19H24INO4
Molecular Weight457.31 g/mol
Exact Mass457.08
IUPAC NameN-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline
SMILESCOc1cccc(OC[C@H](C)N(c2c(C)cc(C)cc2C)I(=O)=O)c1
InChIInChI=1S/C19H24INO4/c1-13-9-14(2)19(15(3)10-13)21(20(22)23)16(4)12-25-18-8-6-7-17(11-18)24-5/h6-11,16H,12H2,1-5H3/t16-/m0/s1
InChIKeyXYPKOUAVFOGAFX-INIZCTEOSA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenoxy)-1-(2,4,6-trimethylphenyl)ethanamine
CID 43105318
3-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82141118
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
1-[4-(3-methoxyphenoxy)butoxy]-3,5-dimethylbenzene
CID 2251913
3-(3-methoxyphenoxy)-2-(4-methylphenyl)propanoic acid
CID 117245230
methyl 2-[(3-methoxyphenoxy)methyl]-3-methylbutanoate
CID 117242529
3-(3-methoxyphenoxy)-2-(2-methylphenyl)propanoic acid
CID 117244358
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
2-(3-methoxyphenoxy)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 132651357
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
2-(3-ethylphenoxy)-1-(2,4,6-trimethylphenyl)ethanamine
CID 43109790
2-[(3-methoxyphenoxy)methyl]pentan-1-ol
CID 117241933

Frequently Asked Questions

What is the IUPAC name of N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline?
The IUPAC name of N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline (CID 141145265) is N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline.
What is the SMILES notation for N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline?
The canonical SMILES for N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline is COc1cccc(OC[C@H](C)N(c2c(C)cc(C)cc2C)I(=O)=O)c1.
What is the InChIKey of N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline?
The InChIKey is XYPKOUAVFOGAFX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24INO4/c1-13-9-14(2)19(15(3)10-13)21(20(22)23)16(4)12-25-18-8-6-7-17(11-18)24-5/h6-11,16H,12H2,1-5H3/t16-/m0/s1.
What are the key properties of N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline?
N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline has a molecular weight of 457.31 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodyl-N-[(2S)-1-(3-methoxyphenoxy)propan-2-yl]-2,4,6-trimethylaniline is sourced from PubChem (CID 141145265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).