[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol

C19H22N2O4 — CID 68790620

IUPAC[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(CN2CCCC2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4/c1-25-19-8-7-14(12-20-9-3-6-17(20)13-22)10-18(19)15-4-2-5-16(11-15)21(23)24/h2,4-5,7-8,10-11,17,22H,3,6,9,12-13H2,1H3
InChIKeyBUPOUYDOVDNJLI-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.23
Rot. Bonds6

About [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol

[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 68790620) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
PubChem CID68790620
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(CN2CCCC2CO)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O4/c1-25-19-8-7-14(12-20-9-3-6-17(20)13-22)10-18(19)15-4-2-5-16(11-15)21(23)24/h2,4-5,7-8,10-11,17,22H,3,6,9,12-13H2,1H3
InChIKeyBUPOUYDOVDNJLI-UHFFFAOYSA-N
XLogP3.23
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.23
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

[(2S)-1-[[3-[3-(dihydroxyamino)phenyl]-4-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
CID 91315715
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 68789482
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
(5S)-5-(azidomethyl)-1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-one
CID 58020029
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040
1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 58020009

Frequently Asked Questions

What is the IUPAC name of [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol (CID 68790620) is [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol is COc1ccc(CN2CCCC2CO)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is BUPOUYDOVDNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-25-19-8-7-14(12-20-9-3-6-17(20)13-22)10-18(19)15-4-2-5-16(11-15)21(23)24/h2,4-5,7-8,10-11,17,22H,3,6,9,12-13H2,1H3.
What are the key properties of [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol?
[1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 342.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 68790620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).