1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol

C13H19N3O3 — CID 62941360

IUPAC1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
SMILESCCNc1ccc(CN2CCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-14-12-4-3-10(7-13(12)16(18)19)8-15-6-5-11(17)9-15/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3
InChIKeyXMAOIISWUXUIFU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds5

About 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol

1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol (PubChem CID 62941360) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
PubChem CID62941360
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
SMILESCCNc1ccc(CN2CCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-14-12-4-3-10(7-13(12)16(18)19)8-15-6-5-11(17)9-15/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3
InChIKeyXMAOIISWUXUIFU-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-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-4-ol
CID 62244985
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol (CID 62941360) is 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol is CCNc1ccc(CN2CCC(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
The InChIKey is XMAOIISWUXUIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-14-12-4-3-10(7-13(12)16(18)19)8-15-6-5-11(17)9-15/h3-4,7,11,14,17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol?
1-[[4-(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-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 62941360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).