N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline

C20H26INO — CID 138518673

IUPACN-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
SMILESCCCCCCN(Cc1ccc(OC)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H26INO/c1-3-4-5-6-15-22(19-11-9-18(21)10-12-19)16-17-7-13-20(23-2)14-8-17/h7-14H,3-6,15-16H2,1-2H3
InChIKeyBBJLEPXXTVNCAO-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.89
Rot. Bonds9

About N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline

N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline (PubChem CID 138518673) has the molecular formula C20H26INO and a molecular weight of 423.34 g/mol. Its IUPAC name is N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
PubChem CID138518673
Molecular FormulaC20H26INO
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC NameN-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
SMILESCCCCCCN(Cc1ccc(OC)cc1)c1ccc(I)cc1
InChIInChI=1S/C20H26INO/c1-3-4-5-6-15-22(19-11-9-18(21)10-12-19)16-17-7-13-20(23-2)14-8-17/h7-14H,3-6,15-16H2,1-2H3
InChIKeyBBJLEPXXTVNCAO-UHFFFAOYSA-N
XLogP5.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[(4-methoxyphenyl)methyl]-N-nonylaniline
CID 154621185
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
4-methoxy-N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-N-octylaniline
CID 142550061
4-iodo-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)aniline
CID 154621156
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
N-decyl-4-methoxy-N-(naphthalen-1-ylmethyl)aniline
CID 154621195
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 154621202

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline (CID 138518673) is N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline is CCCCCCN(Cc1ccc(OC)cc1)c1ccc(I)cc1.
What is the InChIKey of N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is BBJLEPXXTVNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26INO/c1-3-4-5-6-15-22(19-11-9-18(21)10-12-19)16-17-7-13-20(23-2)14-8-17/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline?
N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 423.34 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 138518673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).