4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol

C14H21N3O4 — CID 120961729

IUPAC4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCC1CNCC1O
InChIInChI=1S/C14H21N3O4/c1-2-21-14-4-3-12(17(19)20)5-10(14)6-15-7-11-8-16-9-13(11)18/h3-5,11,13,15-16,18H,2,6-9H2,1H3
InChIKeyIEZVEGHNDIAYKA-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.66
Rot. Bonds7

About 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol

4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120961729) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120961729
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
SMILESCCOc1ccc([N+](=O)[O-])cc1CNCC1CNCC1O
InChIInChI=1S/C14H21N3O4/c1-2-21-14-4-3-12(17(19)20)5-10(14)6-15-7-11-8-16-9-13(11)18/h3-5,11,13,15-16,18H,2,6-9H2,1H3
InChIKeyIEZVEGHNDIAYKA-UHFFFAOYSA-N
XLogP0.66
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.66
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

4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963111
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 119153420
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol (CID 120961729) is 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol is CCOc1ccc([N+](=O)[O-])cc1CNCC1CNCC1O.
What is the InChIKey of 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is IEZVEGHNDIAYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-21-14-4-3-12(17(19)20)5-10(14)6-15-7-11-8-16-9-13(11)18/h3-5,11,13,15-16,18H,2,6-9H2,1H3.
What are the key properties of 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 295.34 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).