1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol

C11H16N2O4 — CID 59762030

IUPAC1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-7-3-8(2)11(10(4-7)13(15)16)17-6-9(14)5-12/h3-4,9,14H,5-6,12H2,1-2H3
InChIKeyYYIZLBQEXNZGKH-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.91
Rot. Bonds5

About 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol

1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol (PubChem CID 59762030) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
PubChem CID59762030
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-7-3-8(2)11(10(4-7)13(15)16)17-6-9(14)5-12/h3-4,9,14H,5-6,12H2,1-2H3
InChIKeyYYIZLBQEXNZGKH-UHFFFAOYSA-N
XLogP0.91
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.91
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

1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
4-(2,4-dimethyl-6-nitrophenoxy)-N'-hydroxybutanimidamide
CID 55037393
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
3-(2,4-dimethyl-6-nitrophenoxy)propanimidamide
CID 62099013
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
5-(2,4-dimethyl-6-nitrophenoxy)pentanimidamide
CID 62099014

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol (CID 59762030) is 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol is Cc1cc(C)c(OCC(O)CN)c([N+](=O)[O-])c1.
What is the InChIKey of 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol?
The InChIKey is YYIZLBQEXNZGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-3-8(2)11(10(4-7)13(15)16)17-6-9(14)5-12/h3-4,9,14H,5-6,12H2,1-2H3.
What are the key properties of 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol?
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol has a molecular weight of 240.26 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 59762030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).