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

C16H17IN2O2 — CID 43717054

IUPAC4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(I)cc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17IN2O2/c1-3-15(12-5-4-6-14(10-12)19(20)21)18-16-8-7-13(17)9-11(16)2/h4-10,15,18H,3H2,1-2H3
InChIKeyRMBVYFIGRWBBCA-UHFFFAOYSA-N
MW396.23 g/mol
LogP5.07
Rot. Bonds5

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

4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline (PubChem CID 43717054) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline.

Molecular Properties

Compound Name4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
PubChem CID43717054
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(I)cc1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17IN2O2/c1-3-15(12-5-4-6-14(10-12)19(20)21)18-16-8-7-13(17)9-11(16)2/h4-10,15,18H,3H2,1-2H3
InChIKeyRMBVYFIGRWBBCA-UHFFFAOYSA-N
XLogP5.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.23
LogP ≤ 55.07
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'}

Analyze 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246193
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133318
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
N-[1-(3,4-dichlorophenyl)propyl]-4-iodo-2-methylaniline
CID 63440708
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The IUPAC name of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline (CID 43717054) is 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline.
What is the SMILES notation for 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The canonical SMILES for 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline is CCC(Nc1ccc(I)cc1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
The InChIKey is RMBVYFIGRWBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-3-15(12-5-4-6-14(10-12)19(20)21)18-16-8-7-13(17)9-11(16)2/h4-10,15,18H,3H2,1-2H3.
What are the key properties of 4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline?
4-iodo-2-methyl-N-[1-(3-nitrophenyl)propyl]aniline has a molecular weight of 396.23 g/mol, XLogP of 5.07, 5 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)propyl]aniline is sourced from PubChem (CID 43717054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).