3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride

C13H15ClN2O4 — CID 170874778

IUPAC3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H14N2O4.ClH/c14-11(7-8-16)13-6-5-12(19-13)9-1-3-10(4-2-9)15(17)18;/h1-6,11,16H,7-8,14H2;1H
InChIKeyZHDCHPQMIFPQFK-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.66
Rot. Bonds5

About 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride

3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride (PubChem CID 170874778) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride
PubChem CID170874778
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H14N2O4.ClH/c14-11(7-8-16)13-6-5-12(19-13)9-1-3-10(4-2-9)15(17)18;/h1-6,11,16H,7-8,14H2;1H
InChIKeyZHDCHPQMIFPQFK-UHFFFAOYSA-N
XLogP2.66
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.66
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
3-amino-3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 170875053
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
CID 4207881
3-amino-3-[4-(5-methylfuran-2-yl)phenyl]propan-1-ol
CID 170875213
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
(3R)-3-amino-3-(5-iodofuran-2-yl)propan-1-ol
CID 130642197

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride?
The IUPAC name of 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride (CID 170874778) is 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride is Cl.NC(CCO)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride?
The InChIKey is ZHDCHPQMIFPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.ClH/c14-11(7-8-16)13-6-5-12(19-13)9-1-3-10(4-2-9)15(17)18;/h1-6,11,16H,7-8,14H2;1H.
What are the key properties of 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride?
3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(4-nitrophenyl)furan-2-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 170874778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).