4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

C15H15IN2O2 — CID 43226863

IUPAC4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(I)ccc1NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15IN2O2/c1-10-8-13(16)6-7-15(10)17-11(2)12-4-3-5-14(9-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyBZTNROOZZGBWCB-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.68
Rot. Bonds4

About 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline

4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43226863) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43226863
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCc1cc(I)ccc1NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H15IN2O2/c1-10-8-13(16)6-7-15(10)17-11(2)12-4-3-5-14(9-12)18(19)20/h3-9,11,17H,1-2H3
InChIKeyBZTNROOZZGBWCB-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

4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43717054
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43226863) is 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is Cc1cc(I)ccc1NC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is BZTNROOZZGBWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c1-10-8-13(16)6-7-15(10)17-11(2)12-4-3-5-14(9-12)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline?
4-iodo-2-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 4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43226863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).