3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol

C13H19N3O3 — CID 170874629

IUPAC3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
SMILESNC(CCO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c14-11(5-8-17)10-3-4-12(13(9-10)16(18)19)15-6-1-2-7-15/h3-4,9,11,17H,1-2,5-8,14H2
InChIKeyJCSYYVAZVMVLDA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds5

About 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol

3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol (PubChem CID 170874629) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
PubChem CID170874629
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
SMILESNC(CCO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c14-11(5-8-17)10-3-4-12(13(9-10)16(18)19)15-6-1-2-7-15/h3-4,9,11,17H,1-2,5-8,14H2
InChIKeyJCSYYVAZVMVLDA-UHFFFAOYSA-N
XLogP1.58
TPSA92.63 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 ≤ 51.58
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

(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
(2S)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)acetic acid
CID 66513246
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
3-amino-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 82616433
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
CID 171225842
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol?
The IUPAC name of 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol (CID 170874629) is 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol?
The canonical SMILES for 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol is NC(CCO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol?
The InChIKey is JCSYYVAZVMVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-11(5-8-17)10-3-4-12(13(9-10)16(18)19)15-6-1-2-7-15/h3-4,9,11,17H,1-2,5-8,14H2.
What are the key properties of 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol?
3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol has a molecular weight of 265.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol is sourced from PubChem (CID 170874629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).