4-iodo-N-[(4-pentoxyphenyl)methyl]aniline

C18H22INO — CID 28975665

IUPAC4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
SMILESCCCCCOc1ccc(CNc2ccc(I)cc2)cc1
InChIInChI=1S/C18H22INO/c1-2-3-4-13-21-18-11-5-15(6-12-18)14-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3
InChIKeyACAUELLWVYMDNT-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.47
Rot. Bonds8

About 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline

4-iodo-N-[(4-pentoxyphenyl)methyl]aniline (PubChem CID 28975665) has the molecular formula C18H22INO and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
PubChem CID28975665
Molecular FormulaC18H22INO
Molecular Weight395.28 g/mol
Exact Mass395.07
IUPAC Name4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
SMILESCCCCCOc1ccc(CNc2ccc(I)cc2)cc1
InChIInChI=1S/C18H22INO/c1-2-3-4-13-21-18-11-5-15(6-12-18)14-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3
InChIKeyACAUELLWVYMDNT-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
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

N-[(4-butoxyphenyl)methyl]-4-iodoaniline
CID 28975640
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline?
The IUPAC name of 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline (CID 28975665) is 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline?
The canonical SMILES for 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline is CCCCCOc1ccc(CNc2ccc(I)cc2)cc1.
What is the InChIKey of 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline?
The InChIKey is ACAUELLWVYMDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO/c1-2-3-4-13-21-18-11-5-15(6-12-18)14-20-17-9-7-16(19)8-10-17/h5-12,20H,2-4,13-14H2,1H3.
What are the key properties of 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline?
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline has a molecular weight of 395.28 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(4-pentoxyphenyl)methyl]aniline is sourced from PubChem (CID 28975665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).