N-[(4-butoxyphenyl)methyl]-4-iodoaniline

C17H20INO — CID 28975640

IUPACN-[(4-butoxyphenyl)methyl]-4-iodoaniline
SMILESCCCCOc1ccc(CNc2ccc(I)cc2)cc1
InChIInChI=1S/C17H20INO/c1-2-3-12-20-17-10-4-14(5-11-17)13-19-16-8-6-15(18)7-9-16/h4-11,19H,2-3,12-13H2,1H3
InChIKeyNTMYHVZVVKEIMN-UHFFFAOYSA-N
MW381.26 g/mol
LogP5.08
Rot. Bonds7

About N-[(4-butoxyphenyl)methyl]-4-iodoaniline

N-[(4-butoxyphenyl)methyl]-4-iodoaniline (PubChem CID 28975640) has the molecular formula C17H20INO and a molecular weight of 381.26 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-4-iodoaniline
PubChem CID28975640
Molecular FormulaC17H20INO
Molecular Weight381.26 g/mol
Exact Mass381.06
IUPAC NameN-[(4-butoxyphenyl)methyl]-4-iodoaniline
SMILESCCCCOc1ccc(CNc2ccc(I)cc2)cc1
InChIInChI=1S/C17H20INO/c1-2-3-12-20-17-10-4-14(5-11-17)13-19-16-8-6-15(18)7-9-16/h4-11,19H,2-3,12-13H2,1H3
InChIKeyNTMYHVZVVKEIMN-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.08
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

4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-4-iodoaniline?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-4-iodoaniline (CID 28975640) is N-[(4-butoxyphenyl)methyl]-4-iodoaniline.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-4-iodoaniline?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-4-iodoaniline is CCCCOc1ccc(CNc2ccc(I)cc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-4-iodoaniline?
The InChIKey is NTMYHVZVVKEIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO/c1-2-3-12-20-17-10-4-14(5-11-17)13-19-16-8-6-15(18)7-9-16/h4-11,19H,2-3,12-13H2,1H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-4-iodoaniline?
N-[(4-butoxyphenyl)methyl]-4-iodoaniline has a molecular weight of 381.26 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-4-iodoaniline is sourced from PubChem (CID 28975640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).