N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline

C16H17IN2O2 — CID 106493911

IUPACN-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
SMILESCC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)cc1
InChIInChI=1S/C16H17IN2O2/c1-16(2,3)11-4-6-12(7-5-11)18-13-8-9-15(19(20)21)14(17)10-13/h4-10,18H,1-3H3
InChIKeyFBMOBFWVWRIULS-UHFFFAOYSA-N
MW396.23 g/mol
LogP5.24
Rot. Bonds3

About N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline

N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline (PubChem CID 106493911) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
PubChem CID106493911
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC NameN-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
SMILESCC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)cc1
InChIInChI=1S/C16H17IN2O2/c1-16(2,3)11-4-6-12(7-5-11)18-13-8-9-15(19(20)21)14(17)10-13/h4-10,18H,1-3H3
InChIKeyFBMOBFWVWRIULS-UHFFFAOYSA-N
XLogP5.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.23
LogP ≤ 55.24
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

2,2,4-Trimethyl-6-(3-nitrophenyl)-1,2-dihydroquinoline
CID 10494026
Benzenamine, N-phenyl-ar-(1,1,3,3-tetramethylbutyl)-
CID 117942
4-Methyl-N-(4-nitrophenyl)benzenamine
CID 94859
5-Nitro-2-(3-phenylpropylamino)-benzole
CID 334748
4,4'-Di-tert-butyldiphenylamine
CID 458684
(4-Nitro-benzyl)-(4-nitro-phenyl)-amine
CID 22353732
4-Nitro-4'-(acetylamino)biphenyl
CID 34271
N-(4-nitrophenyl)-2-phenylaniline
CID 71518900
4-tert-Butyldiphenylamine
CID 11447459
3,4-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 781292
N-[3-(4-nitrophenyl)propyl]aniline
CID 44279379
3-Nitro-4'-isopropylthiobenzanilide
CID 3005904

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline?
The IUPAC name of N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline (CID 106493911) is N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline?
The canonical SMILES for N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline is CC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline?
The InChIKey is FBMOBFWVWRIULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-16(2,3)11-4-6-12(7-5-11)18-13-8-9-15(19(20)21)14(17)10-13/h4-10,18H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline?
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline has a molecular weight of 396.23 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline is sourced from PubChem (CID 106493911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).