2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol

C13H20N2O3 — CID 71845215

IUPAC2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
SMILESCC(C)(C)CN(CCO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-13(2,3)10-14(8-9-16)11-6-4-5-7-12(11)15(17)18/h4-7,16H,8-10H2,1-3H3
InChIKeyXRUQTLFCOVOULG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.44
Rot. Bonds5

About 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol

2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol (PubChem CID 71845215) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
PubChem CID71845215
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
SMILESCC(C)(C)CN(CCO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-13(2,3)10-14(8-9-16)11-6-4-5-7-12(11)15(17)18/h4-7,16H,8-10H2,1-3H3
InChIKeyXRUQTLFCOVOULG-UHFFFAOYSA-N
XLogP2.44
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-nitro-N-propylanilino)ethanol
CID 61426021
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol?
The IUPAC name of 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol (CID 71845215) is 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol.
What is the SMILES notation for 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol?
The canonical SMILES for 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol is CC(C)(C)CN(CCO)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol?
The InChIKey is XRUQTLFCOVOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)10-14(8-9-16)11-6-4-5-7-12(11)15(17)18/h4-7,16H,8-10H2,1-3H3.
What are the key properties of 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol?
2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol is sourced from PubChem (CID 71845215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).