2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol

C16H20N2O4 — CID 111467680

IUPAC2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H20N2O4/c1-11-7-15(12(2)22-11)16(3,19)10-17-9-13-5-4-6-14(8-13)18(20)21/h4-8,17,19H,9-10H2,1-3H3
InChIKeyQROWERAIKBHCFR-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.80
Rot. Bonds6

About 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol

2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol (PubChem CID 111467680) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
PubChem CID111467680
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNCc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C16H20N2O4/c1-11-7-15(12(2)22-11)16(3,19)10-17-9-13-5-4-6-14(8-13)18(20)21/h4-8,17,19H,9-10H2,1-3H3
InChIKeyQROWERAIKBHCFR-UHFFFAOYSA-N
XLogP2.80
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.80
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

1-[(4-chloro-3-nitrophenyl)methylamino]-2-(2,5-dimethylfuran-3-yl)propan-2-ol
CID 111467737
2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol
CID 111522030
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 111467740
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
2-methyl-1-morpholin-4-yl-3-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111468279
2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
CID 133414140
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
2-methyl-2-morpholin-4-yl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 28643403
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol (CID 111467680) is 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol is Cc1cc(C(C)(O)CNCc2cccc([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is QROWERAIKBHCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-7-15(12(2)22-11)16(3,19)10-17-9-13-5-4-6-14(8-13)18(20)21/h4-8,17,19H,9-10H2,1-3H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol?
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 304.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 111467680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).