2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

C16H17IN2O2 — CID 66095950

IUPAC2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C16H17IN2O2/c1-11(2)13-5-3-12(4-6-13)10-18-16-8-7-14(19(20)21)9-15(16)17/h3-9,11,18H,10H2,1-2H3
InChIKeyGAXWIBVUQPUAFR-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.93
Rot. Bonds5

About 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline

2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (PubChem CID 66095950) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
PubChem CID66095950
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C16H17IN2O2/c1-11(2)13-5-3-12(4-6-13)10-18-16-8-7-14(19(20)21)9-15(16)17/h3-9,11,18H,10H2,1-2H3
InChIKeyGAXWIBVUQPUAFR-UHFFFAOYSA-N
XLogP4.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.93
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

N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline (CID 66095950) is 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is CC(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2I)cc1.
What is the InChIKey of 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
The InChIKey is GAXWIBVUQPUAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-11(2)13-5-3-12(4-6-13)10-18-16-8-7-14(19(20)21)9-15(16)17/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline?
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline has a molecular weight of 396.23 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 66095950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).