2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

C22H21ClINO2 — CID 126184423

IUPAC2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCOc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H21ClINO2/c1-15-7-9-16(10-8-15)14-27-22-19(24)11-17(12-21(22)26-2)13-25-20-6-4-3-5-18(20)23/h3-12,25H,13-14H2,1-2H3
InChIKeyJBDZINWTINANPY-UHFFFAOYSA-N
MW493.77 g/mol
LogP6.45
Rot. Bonds7

About 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126184423) has the molecular formula C22H21ClINO2 and a molecular weight of 493.77 g/mol. Its IUPAC name is 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID126184423
Molecular FormulaC22H21ClINO2
Molecular Weight493.77 g/mol
Exact Mass493.03
IUPAC Name2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCOc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H21ClINO2/c1-15-7-9-16(10-8-15)14-27-22-19(24)11-17(12-21(22)26-2)13-25-20-6-4-3-5-18(20)23/h3-12,25H,13-14H2,1-2H3
InChIKeyJBDZINWTINANPY-UHFFFAOYSA-N
XLogP6.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methyl]-2-methylaniline
CID 126121219
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (CID 126184423) is 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is COc1cc(CNc2ccccc2Cl)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is JBDZINWTINANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClINO2/c1-15-7-9-16(10-8-15)14-27-22-19(24)11-17(12-21(22)26-2)13-25-20-6-4-3-5-18(20)23/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 493.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126184423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).