1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol

C12H18IN3O3 — CID 106145416

IUPAC1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O3/c1-12(17,8-15(2)3)7-14-11-5-4-9(16(18)19)6-10(11)13/h4-6,14,17H,7-8H2,1-3H3
InChIKeyLPHATSSIQXTZIU-UHFFFAOYSA-N
MW379.20 g/mol
LogP1.92
Rot. Bonds6

About 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol

1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol (PubChem CID 106145416) has the molecular formula C12H18IN3O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
PubChem CID106145416
Molecular FormulaC12H18IN3O3
Molecular Weight379.20 g/mol
Exact Mass379.04
IUPAC Name1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O3/c1-12(17,8-15(2)3)7-14-11-5-4-9(16(18)19)6-10(11)13/h4-6,14,17H,7-8H2,1-3H3
InChIKeyLPHATSSIQXTZIU-UHFFFAOYSA-N
XLogP1.92
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
1-(dimethylamino)-2-methyl-3-(5-methyl-2-nitroanilino)propan-2-ol
CID 103837715
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
N-(2-chloro-4-nitrophenyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28543307
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(3-nitrophenyl)acetamide
CID 103840058
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol (CID 106145416) is 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol is CN(C)CC(C)(O)CNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol?
The InChIKey is LPHATSSIQXTZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O3/c1-12(17,8-15(2)3)7-14-11-5-4-9(16(18)19)6-10(11)13/h4-6,14,17H,7-8H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol?
1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol has a molecular weight of 379.20 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol is sourced from PubChem (CID 106145416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).