4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol

C11H16N2O4 — CID 171881730

IUPAC4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-7-6-8(2-3-9(7)13(16)17)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5,12H2,1H3
InChIKeyBOBKTULPSJILST-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.65
Rot. Bonds5

About 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol

4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol (PubChem CID 171881730) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
PubChem CID171881730
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-7-6-8(2-3-9(7)13(16)17)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5,12H2,1H3
InChIKeyBOBKTULPSJILST-UHFFFAOYSA-N
XLogP0.65
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.65
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-amino-1-(3-methyl-4-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

2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-amino-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171881245
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
4-amino-2-(3-methyl-4-nitrophenoxy)butanoic acid
CID 64694425
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol (CID 171881730) is 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol is Cc1cc(C(O)C(O)CCN)ccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol?
The InChIKey is BOBKTULPSJILST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-6-8(2-3-9(7)13(16)17)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5,12H2,1H3.
What are the key properties of 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol?
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol has a molecular weight of 240.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).