2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol

C12H18N2O3 — CID 114041923

IUPAC2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
SMILESCc1cccc(N(C)C(C)(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-6-5-7-10(11(9)14(16)17)13(4)12(2,3)8-15/h5-7,15H,8H2,1-4H3
InChIKeyQMQNCVSVKPBCQM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.11
Rot. Bonds4

About 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol

2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol (PubChem CID 114041923) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
PubChem CID114041923
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
SMILESCc1cccc(N(C)C(C)(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-6-5-7-10(11(9)14(16)17)13(4)12(2,3)8-15/h5-7,15H,8H2,1-4H3
InChIKeyQMQNCVSVKPBCQM-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.11
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

N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
2-methyl-2-(N,2,4-trimethylanilino)propan-1-ol
CID 115133229
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658986
(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
1-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6-methoxyphenyl]ethanone
CID 113475776
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol?
The IUPAC name of 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol (CID 114041923) is 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol?
The canonical SMILES for 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol is Cc1cccc(N(C)C(C)(C)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol?
The InChIKey is QMQNCVSVKPBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-6-5-7-10(11(9)14(16)17)13(4)12(2,3)8-15/h5-7,15H,8H2,1-4H3.
What are the key properties of 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol?
2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol is sourced from PubChem (CID 114041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).