3-(4-iodo-2-nitrophenyl)butan-2-amine

C10H13IN2O2 — CID 66080762

IUPAC3-(4-iodo-2-nitrophenyl)butan-2-amine
SMILESCC(N)C(C)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O2/c1-6(7(2)12)9-4-3-8(11)5-10(9)13(14)15/h3-7H,12H2,1-2H3
InChIKeyBXJYSIVRHLOGHK-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-iodo-2-nitrophenyl)butan-2-amine

3-(4-iodo-2-nitrophenyl)butan-2-amine (PubChem CID 66080762) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-(4-iodo-2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name3-(4-iodo-2-nitrophenyl)butan-2-amine
PubChem CID66080762
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name3-(4-iodo-2-nitrophenyl)butan-2-amine
SMILESCC(N)C(C)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13IN2O2/c1-6(7(2)12)9-4-3-8(11)5-10(9)13(14)15/h3-7H,12H2,1-2H3
InChIKeyBXJYSIVRHLOGHK-UHFFFAOYSA-N
XLogP2.65
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.65
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

1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
CID 66081366
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
1-(4-iodo-2-nitrophenyl)propan-1-ol
CID 66830956
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
CID 70467899
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitrophenyl)butan-2-amine?
The IUPAC name of 3-(4-iodo-2-nitrophenyl)butan-2-amine (CID 66080762) is 3-(4-iodo-2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 3-(4-iodo-2-nitrophenyl)butan-2-amine?
The canonical SMILES for 3-(4-iodo-2-nitrophenyl)butan-2-amine is CC(N)C(C)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodo-2-nitrophenyl)butan-2-amine?
The InChIKey is BXJYSIVRHLOGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-6(7(2)12)9-4-3-8(11)5-10(9)13(14)15/h3-7H,12H2,1-2H3.
What are the key properties of 3-(4-iodo-2-nitrophenyl)butan-2-amine?
3-(4-iodo-2-nitrophenyl)butan-2-amine has a molecular weight of 320.13 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 66080762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).