3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline

C11H15IN2O3 — CID 106493264

IUPAC3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
SMILESCCC(COC)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H15IN2O3/c1-3-8(7-17-2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7H2,1-2H3
InChIKeyADCHLKPLDHLOSR-UHFFFAOYSA-N
MW350.16 g/mol
LogP3.04
Rot. Bonds6

About 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline

3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline (PubChem CID 106493264) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
PubChem CID106493264
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
SMILESCCC(COC)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C11H15IN2O3/c1-3-8(7-17-2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7H2,1-2H3
InChIKeyADCHLKPLDHLOSR-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline?
The IUPAC name of 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline (CID 106493264) is 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline?
The canonical SMILES for 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline is CCC(COC)Nc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline?
The InChIKey is ADCHLKPLDHLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-3-8(7-17-2)13-9-4-5-11(14(15)16)10(12)6-9/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline?
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline has a molecular weight of 350.16 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline is sourced from PubChem (CID 106493264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).