3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline

C12H17IN2O2 — CID 106494493

IUPAC3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
SMILESCCC(C)(C)N(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H17IN2O2/c1-5-12(2,3)14(4)9-6-7-11(15(16)17)10(13)8-9/h6-8H,5H2,1-4H3
InChIKeyWHHUWWYJLNXXOA-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.82
Rot. Bonds4

About 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline

3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline (PubChem CID 106494493) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
PubChem CID106494493
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
SMILESCCC(C)(C)N(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H17IN2O2/c1-5-12(2,3)14(4)9-6-7-11(15(16)17)10(13)8-9/h6-8H,5H2,1-4H3
InChIKeyWHHUWWYJLNXXOA-UHFFFAOYSA-N
XLogP3.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 106494629
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
4-(aminomethyl)-N,3-dimethyl-N-(2-methylbutan-2-yl)aniline
CID 63965313
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutan-2-yl)aniline
CID 107083824
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The IUPAC name of 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline (CID 106494493) is 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The canonical SMILES for 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline is CCC(C)(C)N(C)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The InChIKey is WHHUWWYJLNXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-5-12(2,3)14(4)9-6-7-11(15(16)17)10(13)8-9/h6-8H,5H2,1-4H3.
What are the key properties of 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline has a molecular weight of 348.18 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline is sourced from PubChem (CID 106494493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).