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

C17H22N2O4 — CID 111522030

IUPAC2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNC(C)c2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C17H22N2O4/c1-11-8-16(13(3)23-11)17(4,20)10-18-12(2)14-6-5-7-15(9-14)19(21)22/h5-9,12,18,20H,10H2,1-4H3
InChIKeyDBTOMJIOYOYKHQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.36
Rot. Bonds6

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

2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol (PubChem CID 111522030) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol
PubChem CID111522030
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol
SMILESCc1cc(C(C)(O)CNC(C)c2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C17H22N2O4/c1-11-8-16(13(3)23-11)17(4,20)10-18-12(2)14-6-5-7-15(9-14)19(21)22/h5-9,12,18,20H,10H2,1-4H3
InChIKeyDBTOMJIOYOYKHQ-UHFFFAOYSA-N
XLogP3.36
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.36
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

2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
2-ethoxy-2-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 114940764
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
CID 133414140
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol (CID 111522030) is 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol is Cc1cc(C(C)(O)CNC(C)c2cccc([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
The InChIKey is DBTOMJIOYOYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-8-16(13(3)23-11)17(4,20)10-18-12(2)14-6-5-7-15(9-14)19(21)22/h5-9,12,18,20H,10H2,1-4H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol?
2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol has a molecular weight of 318.37 g/mol, XLogP of 3.36, 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-[1-(3-nitrophenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 111522030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).