1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol

C13H19N3O3 — CID 107351251

IUPAC1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
SMILESCCNc1c(CN2CCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-14-13-10(4-3-5-12(13)16(18)19)8-15-7-6-11(17)9-15/h3-5,11,14,17H,2,6-9H2,1H3
InChIKeyZDGSGDHHRNDILY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds5

About 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol

1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol (PubChem CID 107351251) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
PubChem CID107351251
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
SMILESCCNc1c(CN2CCC(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-14-13-10(4-3-5-12(13)16(18)19)8-15-7-6-11(17)9-15/h3-5,11,14,17H,2,6-9H2,1H3
InChIKeyZDGSGDHHRNDILY-UHFFFAOYSA-N
XLogP1.59
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol (CID 107351251) is 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol is CCNc1c(CN2CCC(O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The InChIKey is ZDGSGDHHRNDILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-14-13-10(4-3-5-12(13)16(18)19)8-15-7-6-11(17)9-15/h3-5,11,14,17H,2,6-9H2,1H3.
What are the key properties of 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol has a molecular weight of 265.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 107351251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).