4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline

C14H12ClIN2O2 — CID 107632055

IUPAC4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)cc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClIN2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyHVSOODZTNLENSZ-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline

4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 107632055) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
PubChem CID107632055
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Name4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Cl)cc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClIN2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyHVSOODZTNLENSZ-UHFFFAOYSA-N
XLogP4.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107635333
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline (CID 107632055) is 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline is Cc1ccc(CNc2ccc(Cl)cc2I)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is HVSOODZTNLENSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c1-9-2-3-10(6-14(9)18(19)20)8-17-13-5-4-11(15)7-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline has a molecular weight of 402.62 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107632055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).