4-iodo-2-nitro-N-(3-phenylpropyl)aniline

C15H15IN2O2 — CID 66066656

IUPAC4-iodo-2-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCCc1ccccc1
InChIInChI=1S/C15H15IN2O2/c16-13-8-9-14(15(11-13)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2
InChIKeyZNCKLBLXHGTSSI-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.24
Rot. Bonds6

About 4-iodo-2-nitro-N-(3-phenylpropyl)aniline

4-iodo-2-nitro-N-(3-phenylpropyl)aniline (PubChem CID 66066656) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(3-phenylpropyl)aniline
PubChem CID66066656
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name4-iodo-2-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCCc1ccccc1
InChIInChI=1S/C15H15IN2O2/c16-13-8-9-14(15(11-13)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2
InChIKeyZNCKLBLXHGTSSI-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
3-bromo-4-nitro-N-(3-phenylpropyl)aniline
CID 82862052
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(3-phenylpropyl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(3-phenylpropyl)aniline (CID 66066656) is 4-iodo-2-nitro-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(3-phenylpropyl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(3-phenylpropyl)aniline is O=[N+]([O-])c1cc(I)ccc1NCCCc1ccccc1.
What is the InChIKey of 4-iodo-2-nitro-N-(3-phenylpropyl)aniline?
The InChIKey is ZNCKLBLXHGTSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c16-13-8-9-14(15(11-13)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2.
What are the key properties of 4-iodo-2-nitro-N-(3-phenylpropyl)aniline?
4-iodo-2-nitro-N-(3-phenylpropyl)aniline has a molecular weight of 382.20 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 66066656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).