4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline

C16H17IN2O2 — CID 66065690

IUPAC4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17IN2O2/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(17)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3
InChIKeyUYODXXODFXKRHQ-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.63
Rot. Bonds6

About 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline

4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline (PubChem CID 66065690) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
PubChem CID66065690
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
SMILESCC(CCc1ccccc1)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17IN2O2/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(17)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3
InChIKeyUYODXXODFXKRHQ-UHFFFAOYSA-N
XLogP4.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.63
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

3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
4-iodo-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43717102
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 66065714
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline (CID 66065690) is 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline is CC(CCc1ccccc1)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is UYODXXODFXKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-12(7-8-13-5-3-2-4-6-13)18-15-10-9-14(17)11-16(15)19(20)21/h2-6,9-12,18H,7-8H2,1H3.
What are the key properties of 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline?
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 396.23 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 66065690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).