1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol

C13H19BrN2O3 — CID 79389845

IUPAC1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC(C)(C)O
InChIInChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(16(18)19)7-12(10)14/h5-7,17H,4,8-9H2,1-3H3
InChIKeySVDWUKNEUPMJJB-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.95
Rot. Bonds6

About 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol

1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol (PubChem CID 79389845) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
PubChem CID79389845
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC(C)(C)O
InChIInChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(16(18)19)7-12(10)14/h5-7,17H,4,8-9H2,1-3H3
InChIKeySVDWUKNEUPMJJB-UHFFFAOYSA-N
XLogP2.95
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
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'}

Analyze 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
3-bromo-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzohydrazide
CID 102774727
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
CID 113330853
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
N-(3-amino-2,2-dimethylpropyl)-2-(2-bromo-4-nitrophenyl)-N-methylacetamide;hydrochloride
CID 119654188

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol (CID 79389845) is 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol is CCN(Cc1ccc([N+](=O)[O-])cc1Br)CC(C)(C)O.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The InChIKey is SVDWUKNEUPMJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(16(18)19)7-12(10)14/h5-7,17H,4,8-9H2,1-3H3.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol has a molecular weight of 331.21 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79389845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).