3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol

C13H19BrN2O3 — CID 106189932

IUPAC3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H19BrN2O3/c1-12(2,13(3,4)17)15-8-9-6-5-7-10(11(9)14)16(18)19/h5-7,15,17H,8H2,1-4H3
InChIKeyXPIQQKHAGJBYHT-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.00
Rot. Bonds5

About 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol

3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol (PubChem CID 106189932) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
PubChem CID106189932
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H19BrN2O3/c1-12(2,13(3,4)17)15-8-9-6-5-7-10(11(9)14)16(18)19/h5-7,15,17H,8H2,1-4H3
InChIKeyXPIQQKHAGJBYHT-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]phenol
CID 106185668
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 114048937
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 114048755
2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114048897
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol (CID 106189932) is 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
The InChIKey is XPIQQKHAGJBYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-12(2,13(3,4)17)15-8-9-6-5-7-10(11(9)14)16(18)19/h5-7,15,17H,8H2,1-4H3.
What are the key properties of 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol?
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol has a molecular weight of 331.21 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 106189932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).