2-iodo-N-[(4-methylphenyl)methyl]aniline

C14H14IN — CID 28878568

IUPAC2-iodo-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2I)cc1
InChIInChI=1S/C14H14IN/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15/h2-9,16H,10H2,1H3
InChIKeyPKGSVPTXNGODPM-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.21
Rot. Bonds3

About 2-iodo-N-[(4-methylphenyl)methyl]aniline

2-iodo-N-[(4-methylphenyl)methyl]aniline (PubChem CID 28878568) has the molecular formula C14H14IN and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-iodo-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[(4-methylphenyl)methyl]aniline
PubChem CID28878568
Molecular FormulaC14H14IN
Molecular Weight323.18 g/mol
Exact Mass323.02
IUPAC Name2-iodo-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2I)cc1
InChIInChI=1S/C14H14IN/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15/h2-9,16H,10H2,1H3
InChIKeyPKGSVPTXNGODPM-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 28878595
2-(chloromethyl)-N-[(4-methylphenyl)methyl]aniline
CID 65023637
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
N-[(2-chloro-4-methylphenyl)methyl]-2-iodoaniline
CID 106862253
2-methyl-N-[(4-methylphenyl)methyl]pyridin-3-amine
CID 79041910
2-methyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-diamine
CID 55146226
N-[(1-ethylpyrrol-3-yl)methyl]-2-iodoaniline
CID 66398837
4-[(2-iodoanilino)methyl]-2-methoxyphenol
CID 28978282
N-[(4-chloro-3-fluorophenyl)methyl]-2-iodoaniline
CID 63422009
2-iodo-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28978222
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 2-iodo-N-[(4-methylphenyl)methyl]aniline (CID 28878568) is 2-iodo-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-iodo-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 2-iodo-N-[(4-methylphenyl)methyl]aniline is Cc1ccc(CNc2ccccc2I)cc1.
What is the InChIKey of 2-iodo-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is PKGSVPTXNGODPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15/h2-9,16H,10H2,1H3.
What are the key properties of 2-iodo-N-[(4-methylphenyl)methyl]aniline?
2-iodo-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 323.18 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 28878568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).