2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol

C12H18N2O4 — CID 113475850

IUPAC2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
SMILESCN(c1ccc(CO)cc1[N+](=O)[O-])C(C)(C)CO
InChIInChI=1S/C12H18N2O4/c1-12(2,8-16)13(3)10-5-4-9(7-15)6-11(10)14(17)18/h4-6,15-16H,7-8H2,1-3H3
InChIKeyJTLXMNWJBXACKD-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol

2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol (PubChem CID 113475850) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
PubChem CID113475850
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
SMILESCN(c1ccc(CO)cc1[N+](=O)[O-])C(C)(C)CO
InChIInChI=1S/C12H18N2O4/c1-12(2,8-16)13(3)10-5-4-9(7-15)6-11(10)14(17)18/h4-6,15-16H,7-8H2,1-3H3
InChIKeyJTLXMNWJBXACKD-UHFFFAOYSA-N
XLogP1.29
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
CID 55010631
2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
CID 114041923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol (CID 113475850) is 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol is CN(c1ccc(CO)cc1[N+](=O)[O-])C(C)(C)CO.
What is the InChIKey of 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol?
The InChIKey is JTLXMNWJBXACKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,8-16)13(3)10-5-4-9(7-15)6-11(10)14(17)18/h4-6,15-16H,7-8H2,1-3H3.
What are the key properties of 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol?
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol is sourced from PubChem (CID 113475850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).