3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

C15H22N2O4 — CID 62466930

IUPAC3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCOc1ccc(CN2CCCC2CCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-21-15-7-6-12(10-14(15)17(19)20)11-16-8-2-4-13(16)5-3-9-18/h6-7,10,13,18H,2-5,8-9,11H2,1H3
InChIKeyMGUBGRHOGIPKNC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.34
Rot. Bonds7

About 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 62466930) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID62466930
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESCOc1ccc(CN2CCCC2CCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-21-15-7-6-12(10-14(15)17(19)20)11-16-8-2-4-13(16)5-3-9-18/h6-7,10,13,18H,2-5,8-9,11H2,1H3
InChIKeyMGUBGRHOGIPKNC-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
5-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 65340327
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
1-[(4-methoxy-3-nitrophenyl)methyl]-2-thiophen-3-ylpyrrolidine
CID 71891998
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 114382509
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
2-[1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 62246313

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (CID 62466930) is 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is COc1ccc(CN2CCCC2CCCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is MGUBGRHOGIPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-15-7-6-12(10-14(15)17(19)20)11-16-8-2-4-13(16)5-3-9-18/h6-7,10,13,18H,2-5,8-9,11H2,1H3.
What are the key properties of 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 62466930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).