1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol

C13H19BrN2O4 — CID 115476191

IUPAC1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O4/c1-9(2)6-15-7-10(17)8-20-13-11(14)4-3-5-12(13)16(18)19/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyWYVJJOUJOKVGQW-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.34
Rot. Bonds8

About 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol

1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115476191) has the molecular formula C13H19BrN2O4 and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
PubChem CID115476191
Molecular FormulaC13H19BrN2O4
Molecular Weight347.21 g/mol
Exact Mass346.05
IUPAC Name1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O4/c1-9(2)6-15-7-10(17)8-20-13-11(14)4-3-5-12(13)16(18)19/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyWYVJJOUJOKVGQW-UHFFFAOYSA-N
XLogP2.34
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.34
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-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol (CID 115476191) is 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)COc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is WYVJJOUJOKVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4/c1-9(2)6-15-7-10(17)8-20-13-11(14)4-3-5-12(13)16(18)19/h3-5,9-10,15,17H,6-8H2,1-2H3.
What are the key properties of 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol?
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 347.21 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115476191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).