1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol

C9H14N2O4 — CID 62335414

IUPAC1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
SMILESCC(O)CN(C)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H14N2O4/c1-7(12)5-10(2)6-8-3-4-9(15-8)11(13)14/h3-4,7,12H,5-6H2,1-2H3
InChIKeyUHKJCLOTVDMTSX-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.00
Rot. Bonds5

About 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol

1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol (PubChem CID 62335414) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
PubChem CID62335414
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
SMILESCC(O)CN(C)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H14N2O4/c1-7(12)5-10(2)6-8-3-4-9(15-8)11(13)14/h3-4,7,12H,5-6H2,1-2H3
InChIKeyUHKJCLOTVDMTSX-UHFFFAOYSA-N
XLogP1.00
TPSA79.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
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-[(5-bromofuran-2-yl)methyl-methylamino]propan-2-ol
CID 62335415
methyl 2-[(5-nitrofuran-2-yl)methyl-propan-2-ylamino]acetate
CID 62026456
2-[bis[(5-nitrofuran-2-yl)methyl]amino]phenol
CID 13197025
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(5-nitrofuran-2-yl)methanamine
CID 13211642
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
1-(2-hydroxypropyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 6061574
ethyl 2-[ethyl-[(5-nitrofuran-2-yl)methyl]amino]acetate
CID 62027696
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
CID 126957165

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol (CID 62335414) is 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol is CC(O)CN(C)Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol?
The InChIKey is UHKJCLOTVDMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-7(12)5-10(2)6-8-3-4-9(15-8)11(13)14/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol?
1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol has a molecular weight of 214.22 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 62335414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).