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

C15H24N2O4 — CID 115476087

IUPAC1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CNCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-10(2)7-16-8-13(18)9-21-15-12(4)5-11(3)6-14(15)17(19)20/h5-6,10,13,16,18H,7-9H2,1-4H3
InChIKeyZJGLFNPUYNCRRF-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.20
Rot. Bonds8

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

1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115476087) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
PubChem CID115476087
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCc1cc(C)c(OCC(O)CNCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O4/c1-10(2)7-16-8-13(18)9-21-15-12(4)5-11(3)6-14(15)17(19)20/h5-6,10,13,16,18H,7-9H2,1-4H3
InChIKeyZJGLFNPUYNCRRF-UHFFFAOYSA-N
XLogP2.20
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.20
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-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
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
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
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-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (CID 115476087) is 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol is Cc1cc(C)c(OCC(O)CNCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is ZJGLFNPUYNCRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(2)7-16-8-13(18)9-21-15-12(4)5-11(3)6-14(15)17(19)20/h5-6,10,13,16,18H,7-9H2,1-4H3.
What are the key properties of 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115476087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).