1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride

C9H14ClN3O4 — CID 19835547

IUPAC1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.NCC(O)COc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H13N3O4.ClH/c10-4-7(13)5-16-9-2-1-6(12(14)15)3-8(9)11;/h1-3,7,13H,4-5,10-11H2;1H
InChIKeyRDFXJGBUFRDHIZ-UHFFFAOYSA-N
MW263.68 g/mol
LogP0.30
Rot. Bonds5

About 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride

1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 19835547) has the molecular formula C9H14ClN3O4 and a molecular weight of 263.68 g/mol. Its IUPAC name is 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID19835547
Molecular FormulaC9H14ClN3O4
Molecular Weight263.68 g/mol
Exact Mass263.07
IUPAC Name1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.NCC(O)COc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C9H13N3O4.ClH/c10-4-7(13)5-16-9-2-1-6(12(14)15)3-8(9)11;/h1-3,7,13H,4-5,10-11H2;1H
InChIKeyRDFXJGBUFRDHIZ-UHFFFAOYSA-N
XLogP0.30
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 511429
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
CID 82037838
[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride (CID 19835547) is 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride is Cl.NCC(O)COc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is RDFXJGBUFRDHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4.ClH/c10-4-7(13)5-16-9-2-1-6(12(14)15)3-8(9)11;/h1-3,7,13H,4-5,10-11H2;1H.
What are the key properties of 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride?
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 263.68 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 19835547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).