4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol

C12H18N2O4 — CID 171891360

IUPAC4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-8-3-4-10(14(17)18)9(7-8)12(16)11(15)5-6-13-2/h3-4,7,11-13,15-16H,5-6H2,1-2H3
InChIKeySAFUEDMFRAZDBL-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.91
Rot. Bonds6

About 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol

4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol (PubChem CID 171891360) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
PubChem CID171891360
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-8-3-4-10(14(17)18)9(7-8)12(16)11(15)5-6-13-2/h3-4,7,11-13,15-16H,5-6H2,1-2H3
InChIKeySAFUEDMFRAZDBL-UHFFFAOYSA-N
XLogP0.91
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol 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-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
1-(3,5-difluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890907
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol (CID 171891360) is 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol?
The InChIKey is SAFUEDMFRAZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-3-4-10(14(17)18)9(7-8)12(16)11(15)5-6-13-2/h3-4,7,11-13,15-16H,5-6H2,1-2H3.
What are the key properties of 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol?
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol has a molecular weight of 254.29 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171891360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).