3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

C15H15IN2O2 — CID 43226906

IUPAC3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C15H15IN2O2/c1-10-6-7-13(9-15(10)16)17-11(2)12-4-3-5-14(8-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeySEWPNZNDXMRCFD-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.68
Rot. Bonds4

About 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43226906) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43226906
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C15H15IN2O2/c1-10-6-7-13(9-15(10)16)17-11(2)12-4-3-5-14(8-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeySEWPNZNDXMRCFD-UHFFFAOYSA-N
XLogP4.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.68
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

3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43226906) is 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is Cc1ccc(NC(C)c2cccc([N+](=O)[O-])c2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is SEWPNZNDXMRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c1-10-6-7-13(9-15(10)16)17-11(2)12-4-3-5-14(8-12)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 382.20 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43226906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).