1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol

C13H20N2O4 — CID 43343214

IUPAC1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H20N2O4/c1-3-6-14-8-11(16)9-19-12-4-5-13(15(17)18)10(2)7-12/h4-5,7,11,14,16H,3,6,8-9H2,1-2H3
InChIKeyKPXZPDRPJULOQB-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.64
Rot. Bonds8

About 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol

1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol (PubChem CID 43343214) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
PubChem CID43343214
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H20N2O4/c1-3-6-14-8-11(16)9-19-12-4-5-13(15(17)18)10(2)7-12/h4-5,7,11,14,16H,3,6,8-9H2,1-2H3
InChIKeyKPXZPDRPJULOQB-UHFFFAOYSA-N
XLogP1.64
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol (CID 43343214) is 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is KPXZPDRPJULOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-6-14-8-11(16)9-19-12-4-5-13(15(17)18)10(2)7-12/h4-5,7,11,14,16H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol?
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43343214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).