N-butyl-N-ethyl-3-iodo-4-nitroaniline

C12H17IN2O2 — CID 106493796

IUPACN-butyl-N-ethyl-3-iodo-4-nitroaniline
SMILESCCCCN(CC)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H17IN2O2/c1-3-5-8-14(4-2)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8H2,1-2H3
InChIKeyZYDYCGZPIVSGQS-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.83
Rot. Bonds6

About N-butyl-N-ethyl-3-iodo-4-nitroaniline

N-butyl-N-ethyl-3-iodo-4-nitroaniline (PubChem CID 106493796) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-iodo-4-nitroaniline
PubChem CID106493796
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC NameN-butyl-N-ethyl-3-iodo-4-nitroaniline
SMILESCCCCN(CC)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H17IN2O2/c1-3-5-8-14(4-2)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8H2,1-2H3
InChIKeyZYDYCGZPIVSGQS-UHFFFAOYSA-N
XLogP3.83
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.83
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

1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-iodo-4-nitroaniline?
The IUPAC name of N-butyl-N-ethyl-3-iodo-4-nitroaniline (CID 106493796) is N-butyl-N-ethyl-3-iodo-4-nitroaniline.
What is the SMILES notation for N-butyl-N-ethyl-3-iodo-4-nitroaniline?
The canonical SMILES for N-butyl-N-ethyl-3-iodo-4-nitroaniline is CCCCN(CC)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of N-butyl-N-ethyl-3-iodo-4-nitroaniline?
The InChIKey is ZYDYCGZPIVSGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-3-5-8-14(4-2)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-3-iodo-4-nitroaniline?
N-butyl-N-ethyl-3-iodo-4-nitroaniline has a molecular weight of 348.18 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-iodo-4-nitroaniline is sourced from PubChem (CID 106493796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).