2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline

C14H12Cl2IN — CID 114258452

IUPAC2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
SMILESCc1ccc(CNc2cc(I)ccc2Cl)cc1Cl
InChIInChI=1S/C14H12Cl2IN/c1-9-2-3-10(6-13(9)16)8-18-14-7-11(17)4-5-12(14)15/h2-7,18H,8H2,1H3
InChIKeyVNEKKRRHMCCCID-UHFFFAOYSA-N
MW392.07 g/mol
LogP5.52
Rot. Bonds3

About 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline

2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline (PubChem CID 114258452) has the molecular formula C14H12Cl2IN and a molecular weight of 392.07 g/mol. Its IUPAC name is 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
PubChem CID114258452
Molecular FormulaC14H12Cl2IN
Molecular Weight392.07 g/mol
Exact Mass390.94
IUPAC Name2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline
SMILESCc1ccc(CNc2cc(I)ccc2Cl)cc1Cl
InChIInChI=1S/C14H12Cl2IN/c1-9-2-3-10(6-13(9)16)8-18-14-7-11(17)4-5-12(14)15/h2-7,18H,8H2,1H3
InChIKeyVNEKKRRHMCCCID-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.07
LogP ≤ 55.52
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

N-[(4-bromo-3-chlorophenyl)methyl]-2-chloro-5-iodoaniline
CID 114258545
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
N-[(4-bromo-3-chlorophenyl)methyl]-4-iodo-2-methylaniline
CID 114076429
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
3-[(2-chloro-5-iodoanilino)methyl]phenol
CID 114258558
2,5-dichloro-N-[(4-iodophenyl)methyl]aniline
CID 65499551
1-(3-chloro-4-methylphenyl)-N-iodomethanamine
CID 143112650
N-[(3-chloro-4-methylphenyl)methyl]naphthalen-1-amine
CID 106816010
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline?
The IUPAC name of 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline (CID 114258452) is 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline?
The canonical SMILES for 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline is Cc1ccc(CNc2cc(I)ccc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline?
The InChIKey is VNEKKRRHMCCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2IN/c1-9-2-3-10(6-13(9)16)8-18-14-7-11(17)4-5-12(14)15/h2-7,18H,8H2,1H3.
What are the key properties of 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline?
2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline has a molecular weight of 392.07 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-chloro-4-methylphenyl)methyl]-5-iodoaniline is sourced from PubChem (CID 114258452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).