1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol

C16H20N2O5 — CID 110903416

IUPAC1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESCc1occc1CN(C)CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-12-13(6-7-22-12)9-17(2)10-15(19)11-23-16-5-3-4-14(8-16)18(20)21/h3-8,15,19H,9-11H2,1-2H3
InChIKeyRBXCFRWAEGLTOB-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.37
Rot. Bonds8

About 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol

1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 110903416) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID110903416
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol
SMILESCc1occc1CN(C)CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-12-13(6-7-22-12)9-17(2)10-15(19)11-23-16-5-3-4-14(8-16)18(20)21/h3-8,15,19H,9-11H2,1-2H3
InChIKeyRBXCFRWAEGLTOB-UHFFFAOYSA-N
XLogP2.37
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

N-(2-chlorophenyl)-2-[[2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]acetamide
CID 46561692
1-[(2-chlorophenyl)methyl-ethylamino]-3-(3-nitrophenoxy)propan-2-ol
CID 55682453
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
tert-butyl (3S,4S)-3-hydroxy-4-[[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-methylamino]pyrrolidine-1-carboxylate
CID 124887686
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol (CID 110903416) is 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol is Cc1occc1CN(C)CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is RBXCFRWAEGLTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-12-13(6-7-22-12)9-17(2)10-15(19)11-23-16-5-3-4-14(8-16)18(20)21/h3-8,15,19H,9-11H2,1-2H3.
What are the key properties of 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol?
1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 320.35 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 110903416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).