1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

C13H17BrN2O4 — CID 103588492

IUPAC1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c1-13(17,7-15-10-2-3-10)8-20-12-5-9(14)4-11(6-12)16(18)19/h4-6,10,15,17H,2-3,7-8H2,1H3
InChIKeyISLQQIPEADNCPC-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.24
Rot. Bonds7

About 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (PubChem CID 103588492) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
PubChem CID103588492
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O4/c1-13(17,7-15-10-2-3-10)8-20-12-5-9(14)4-11(6-12)16(18)19/h4-6,10,15,17H,2-3,7-8H2,1H3
InChIKeyISLQQIPEADNCPC-UHFFFAOYSA-N
XLogP2.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.24
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-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
CID 66336708
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
3-(3-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanenitrile
CID 103589353
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
1-(4-bromo-2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336244
1-(3-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335627
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 69079422
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (CID 103588492) is 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is CC(O)(CNC1CC1)COc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The InChIKey is ISLQQIPEADNCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(17,7-15-10-2-3-10)8-20-12-5-9(14)4-11(6-12)16(18)19/h4-6,10,15,17H,2-3,7-8H2,1H3.
What are the key properties of 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol has a molecular weight of 345.19 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 103588492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).