2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol

C16H20N2O5 — CID 110922607

IUPAC2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H20N2O5/c1-3-11(10-19)17-9-13-5-7-16(23-13)14-6-4-12(22-2)8-15(14)18(20)21/h4-8,11,17,19H,3,9-10H2,1-2H3
InChIKeyIJQGPAVTMLQTRA-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.72
Rot. Bonds8

About 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol

2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol (PubChem CID 110922607) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol
PubChem CID110922607
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H20N2O5/c1-3-11(10-19)17-9-13-5-7-16(23-13)14-6-4-12(22-2)8-15(14)18(20)21/h4-8,11,17,19H,3,9-10H2,1-2H3
InChIKeyIJQGPAVTMLQTRA-UHFFFAOYSA-N
XLogP2.72
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724459
(2R)-2-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]butan-1-ol
CID 8622634
(2S)-2-[[5-(3,5-dichlorophenyl)furan-2-yl]methylamino]butan-1-ol
CID 8622629
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
CID 56736978
2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724276
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol?
The IUPAC name of 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol (CID 110922607) is 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol is CCC(CO)NCc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol?
The InChIKey is IJQGPAVTMLQTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-11(10-19)17-9-13-5-7-16(23-13)14-6-4-12(22-2)8-15(14)18(20)21/h4-8,11,17,19H,3,9-10H2,1-2H3.
What are the key properties of 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol?
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol has a molecular weight of 320.35 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol is sourced from PubChem (CID 110922607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).