1-(3-methyl-4-nitroanilino)pentan-2-ol

C12H18N2O3 — CID 115622923

IUPAC1-(3-methyl-4-nitroanilino)pentan-2-ol
SMILESCCCC(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-4-11(15)8-13-10-5-6-12(14(16)17)9(2)7-10/h5-7,11,13,15H,3-4,8H2,1-2H3
InChIKeyZKWJHPUNVKPQBM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.48
Rot. Bonds6

About 1-(3-methyl-4-nitroanilino)pentan-2-ol

1-(3-methyl-4-nitroanilino)pentan-2-ol (PubChem CID 115622923) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(3-methyl-4-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name1-(3-methyl-4-nitroanilino)pentan-2-ol
PubChem CID115622923
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(3-methyl-4-nitroanilino)pentan-2-ol
SMILESCCCC(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-4-11(15)8-13-10-5-6-12(14(16)17)9(2)7-10/h5-7,11,13,15H,3-4,8H2,1-2H3
InChIKeyZKWJHPUNVKPQBM-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.48
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'}

Analyze 1-(3-methyl-4-nitroanilino)pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-octylaniline
CID 55191806
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
CID 136559619
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitroanilino)pentan-2-ol?
The IUPAC name of 1-(3-methyl-4-nitroanilino)pentan-2-ol (CID 115622923) is 1-(3-methyl-4-nitroanilino)pentan-2-ol.
What is the SMILES notation for 1-(3-methyl-4-nitroanilino)pentan-2-ol?
The canonical SMILES for 1-(3-methyl-4-nitroanilino)pentan-2-ol is CCCC(O)CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-(3-methyl-4-nitroanilino)pentan-2-ol?
The InChIKey is ZKWJHPUNVKPQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-11(15)8-13-10-5-6-12(14(16)17)9(2)7-10/h5-7,11,13,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitroanilino)pentan-2-ol?
1-(3-methyl-4-nitroanilino)pentan-2-ol has a molecular weight of 238.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitroanilino)pentan-2-ol is sourced from PubChem (CID 115622923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).