1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol

C14H17N3O4 — CID 111579093

IUPAC1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
SMILESCNc1ccc(CNCC(O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-15-11-5-4-10(7-12(11)17(19)20)8-16-9-13(18)14-3-2-6-21-14/h2-7,13,15-16,18H,8-9H2,1H3
InChIKeyHRLYRPQUQXPISG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.05
Rot. Bonds7

About 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol

1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol (PubChem CID 111579093) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
PubChem CID111579093
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
SMILESCNc1ccc(CNCC(O)c2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-15-11-5-4-10(7-12(11)17(19)20)8-16-9-13(18)14-3-2-6-21-14/h2-7,13,15-16,18H,8-9H2,1H3
InChIKeyHRLYRPQUQXPISG-UHFFFAOYSA-N
XLogP2.05
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
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

1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
2-[(3-fluoro-4-methylphenyl)methylamino]-1-(furan-2-yl)ethanol
CID 110888245
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452
2-methyl-1-[[4-(methylamino)-3-nitrophenyl]methylamino]-3-methylsulfanylpropan-2-ol
CID 111437052
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
(1R)-N-[(3-fluoro-4-nitrophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81399549
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
1-(furan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methylamino]ethanol
CID 86984352
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901417
N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
CID 95567466
(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 97062412

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol?
The IUPAC name of 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol (CID 111579093) is 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol.
What is the SMILES notation for 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol?
The canonical SMILES for 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol is CNc1ccc(CNCC(O)c2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol?
The InChIKey is HRLYRPQUQXPISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-15-11-5-4-10(7-12(11)17(19)20)8-16-9-13(18)14-3-2-6-21-14/h2-7,13,15-16,18H,8-9H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol?
1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol has a molecular weight of 291.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol is sourced from PubChem (CID 111579093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).