1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol

C14H21N3O4 — CID 107351679

IUPAC1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
SMILESCCCNc1c(CN2CC(O)C(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-6-15-14-10(4-3-5-11(14)17(20)21)7-16-8-12(18)13(19)9-16/h3-5,12-13,15,18-19H,2,6-9H2,1H3
InChIKeyQABODUZYYDLGJB-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.95
Rot. Bonds6

About 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol

1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol (PubChem CID 107351679) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
PubChem CID107351679
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
SMILESCCCNc1c(CN2CC(O)C(O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-6-15-14-10(4-3-5-11(14)17(20)21)7-16-8-12(18)13(19)9-16/h3-5,12-13,15,18-19H,2,6-9H2,1H3
InChIKeyQABODUZYYDLGJB-UHFFFAOYSA-N
XLogP0.95
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.95
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

2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012

Frequently Asked Questions

What is the IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol (CID 107351679) is 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol is CCCNc1c(CN2CC(O)C(O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol?
The InChIKey is QABODUZYYDLGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-6-15-14-10(4-3-5-11(14)17(20)21)7-16-8-12(18)13(19)9-16/h3-5,12-13,15,18-19H,2,6-9H2,1H3.
What are the key properties of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol?
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol has a molecular weight of 295.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 107351679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).