4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol

C11H18N2O4 — CID 61245533

IUPAC4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
SMILESCC(C)CC(CO)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H18N2O4/c1-8(2)5-9(7-14)12-6-10-3-4-11(17-10)13(15)16/h3-4,8-9,12,14H,5-7H2,1-2H3
InChIKeyIIMYXBYBNGIPDQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.68
Rot. Bonds7

About 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol

4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol (PubChem CID 61245533) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
PubChem CID61245533
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
SMILESCC(C)CC(CO)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H18N2O4/c1-8(2)5-9(7-14)12-6-10-3-4-11(17-10)13(15)16/h3-4,8-9,12,14H,5-7H2,1-2H3
InChIKeyIIMYXBYBNGIPDQ-UHFFFAOYSA-N
XLogP1.68
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.68
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

4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
CID 113234444
2-[(5-ethylfuran-2-yl)methylamino]-4-methylpentan-1-ol
CID 62346723
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol?
The IUPAC name of 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol (CID 61245533) is 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol is CC(C)CC(CO)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol?
The InChIKey is IIMYXBYBNGIPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(2)5-9(7-14)12-6-10-3-4-11(17-10)13(15)16/h3-4,8-9,12,14H,5-7H2,1-2H3.
What are the key properties of 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol?
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol has a molecular weight of 242.27 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol is sourced from PubChem (CID 61245533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).