(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane

C14H24N2O4 — CID 159352873

IUPAC(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
SMILESCCC.CCN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4.C3H8/c1-2-12-10(7-14)11(15)8-3-5-9(6-4-8)13(16)17;1-3-2/h3-6,10-12,14-15H,2,7H2,1H3;3H2,1-2H3/t10-,11-;/m0./s1
InChIKeyLHNYDUDXDXLETC-ACMTZBLWSA-N
MW284.36 g/mol
LogP2.01
Rot. Bonds6

About (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane

(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane (PubChem CID 159352873) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane.

Molecular Properties

Compound Name(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
PubChem CID159352873
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
SMILESCCC.CCN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4.C3H8/c1-2-12-10(7-14)11(15)8-3-5-9(6-4-8)13(16)17;1-3-2/h3-6,10-12,14-15H,2,7H2,1H3;3H2,1-2H3/t10-,11-;/m0./s1
InChIKeyLHNYDUDXDXLETC-ACMTZBLWSA-N
XLogP2.01
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.01
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 (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane 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

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(1R,2R)-2-(4-aminobutylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 66658329
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
2-[(2,3-dimethylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629857
2-[(3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880905
2-[(2-fluorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 110880895
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
2-[(4-fluoro-3-methylphenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 111629856

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane?
The IUPAC name of (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane (CID 159352873) is (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane.
What is the SMILES notation for (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane?
The canonical SMILES for (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane is CCC.CCN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane?
The InChIKey is LHNYDUDXDXLETC-ACMTZBLWSA-N. The full InChI is InChI=1S/C11H16N2O4.C3H8/c1-2-12-10(7-14)11(15)8-3-5-9(6-4-8)13(16)17;1-3-2/h3-6,10-12,14-15H,2,7H2,1H3;3H2,1-2H3/t10-,11-;/m0./s1.
What are the key properties of (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane?
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane has a molecular weight of 284.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane is sourced from PubChem (CID 159352873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).