1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine

C12H17IN2O2 — CID 66094339

IUPAC1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C
InChIInChI=1S/C12H17IN2O2/c1-8(2)12(14-3)6-9-4-5-10(15(16)17)7-11(9)13/h4-5,7-8,12,14H,6H2,1-3H3
InChIKeyGGRNZOXZAZUARA-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine

1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine (PubChem CID 66094339) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
PubChem CID66094339
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
SMILESCNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C
InChIInChI=1S/C12H17IN2O2/c1-8(2)12(14-3)6-9-4-5-10(15(16)17)7-11(9)13/h4-5,7-8,12,14H,6H2,1-3H3
InChIKeyGGRNZOXZAZUARA-UHFFFAOYSA-N
XLogP2.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.99
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 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine 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

1-(2-iodo-4-nitrophenyl)-3-methyl-N-propylbutan-2-amine
CID 66094544
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 115556332
1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 79523278
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine (CID 66094339) is 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine is CNC(Cc1ccc([N+](=O)[O-])cc1I)C(C)C.
What is the InChIKey of 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
The InChIKey is GGRNZOXZAZUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-8(2)12(14-3)6-9-4-5-10(15(16)17)7-11(9)13/h4-5,7-8,12,14H,6H2,1-3H3.
What are the key properties of 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine?
1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine has a molecular weight of 348.18 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 66094339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).