1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol

C12H17N3O5 — CID 79389346

IUPAC1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C12H17N3O5/c1-12(2,16)8-13(3)7-9-4-5-10(14(17)18)6-11(9)15(19)20/h4-6,16H,7-8H2,1-3H3
InChIKeyMLXANHBPZYOKMQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.71
Rot. Bonds6

About 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol

1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 79389346) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
PubChem CID79389346
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C12H17N3O5/c1-12(2,16)8-13(3)7-9-4-5-10(14(17)18)6-11(9)15(19)20/h4-6,16H,7-8H2,1-3H3
InChIKeyMLXANHBPZYOKMQ-UHFFFAOYSA-N
XLogP1.71
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2,4-dinitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 66221146
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652530
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
CID 134881378
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol (CID 79389346) is 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(C)(C)O.
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is MLXANHBPZYOKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,16)8-13(3)7-9-4-5-10(14(17)18)6-11(9)15(19)20/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 283.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79389346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).