1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol

C13H19N3O4 — CID 511429

IUPAC1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
SMILESNCC(O)COc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C13H19N3O4/c14-8-11(17)9-20-13-7-10(16(18)19)3-4-12(13)15-5-1-2-6-15/h3-4,7,11,17H,1-2,5-6,8-9,14H2
InChIKeyRSMHHTBLSSNRQV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.89
Rot. Bonds6

About 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol

1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol (PubChem CID 511429) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
PubChem CID511429
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
SMILESNCC(O)COc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C13H19N3O4/c14-8-11(17)9-20-13-7-10(16(18)19)3-4-12(13)15-5-1-2-6-15/h3-4,7,11,17H,1-2,5-6,8-9,14H2
InChIKeyRSMHHTBLSSNRQV-UHFFFAOYSA-N
XLogP0.89
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(5-nitro-2-piperidin-1-ylphenyl) sulfite
CID 57251043
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
CID 170879305
1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
CID 142791226
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol?
The IUPAC name of 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol (CID 511429) is 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol is NCC(O)COc1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol?
The InChIKey is RSMHHTBLSSNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-8-11(17)9-20-13-7-10(16(18)19)3-4-12(13)15-5-1-2-6-15/h3-4,7,11,17H,1-2,5-6,8-9,14H2.
What are the key properties of 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol?
1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol has a molecular weight of 281.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol is sourced from PubChem (CID 511429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).