3-iodo-4-nitro-N-(1-phenylethyl)aniline

C14H13IN2O2 — CID 106493116

IUPAC3-iodo-4-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccccc1
InChIInChI=1S/C14H13IN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-14(17(18)19)13(15)9-12/h2-10,16H,1H3
InChIKeyRUYOFJCVOFMRCJ-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.37
Rot. Bonds4

About 3-iodo-4-nitro-N-(1-phenylethyl)aniline

3-iodo-4-nitro-N-(1-phenylethyl)aniline (PubChem CID 106493116) has the molecular formula C14H13IN2O2 and a molecular weight of 368.17 g/mol. Its IUPAC name is 3-iodo-4-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name3-iodo-4-nitro-N-(1-phenylethyl)aniline
PubChem CID106493116
Molecular FormulaC14H13IN2O2
Molecular Weight368.17 g/mol
Exact Mass368.00
IUPAC Name3-iodo-4-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccccc1
InChIInChI=1S/C14H13IN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-14(17(18)19)13(15)9-12/h2-10,16H,1H3
InChIKeyRUYOFJCVOFMRCJ-UHFFFAOYSA-N
XLogP4.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.37
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

N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of 3-iodo-4-nitro-N-(1-phenylethyl)aniline (CID 106493116) is 3-iodo-4-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for 3-iodo-4-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for 3-iodo-4-nitro-N-(1-phenylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccccc1.
What is the InChIKey of 3-iodo-4-nitro-N-(1-phenylethyl)aniline?
The InChIKey is RUYOFJCVOFMRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2/c1-10(11-5-3-2-4-6-11)16-12-7-8-14(17(18)19)13(15)9-12/h2-10,16H,1H3.
What are the key properties of 3-iodo-4-nitro-N-(1-phenylethyl)aniline?
3-iodo-4-nitro-N-(1-phenylethyl)aniline has a molecular weight of 368.17 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 106493116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).