2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol

C12H18N2O3 — CID 81411428

IUPAC2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
SMILESCc1ccc(NCC(C)(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-9-4-5-10(11(6-9)14(16)17)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyYVYJRVBILRLKGQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.33
Rot. Bonds5

About 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol

2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol (PubChem CID 81411428) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
PubChem CID81411428
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
SMILESCc1ccc(NCC(C)(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-9-4-5-10(11(6-9)14(16)17)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3
InChIKeyYVYJRVBILRLKGQ-UHFFFAOYSA-N
XLogP2.33
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol (CID 81411428) is 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol is Cc1ccc(NCC(C)(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is YVYJRVBILRLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-4-5-10(11(6-9)14(16)17)13-7-12(2,3)8-15/h4-6,13,15H,7-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol?
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 81411428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).