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

C13H19BrN2O3 — CID 114382521

IUPAC1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1ccc(Br)cc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(14)7-12(10)16(18)19/h5-7,17H,4,8-9H2,1-3H3
InChIKeyANTYIVLYRCRCRK-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.95
Rot. Bonds6

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

1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol (PubChem CID 114382521) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
PubChem CID114382521
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1ccc(Br)cc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(14)7-12(10)16(18)19/h5-7,17H,4,8-9H2,1-3H3
InChIKeyANTYIVLYRCRCRK-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'}

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
CID 114381594
3-bromo-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzohydrazide
CID 102774727
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 114382518
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol (CID 114382521) is 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol is CCN(Cc1ccc(Br)cc1[N+](=O)[O-])CC(C)(C)O.
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
The InChIKey is ANTYIVLYRCRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-4-15(9-13(2,3)17)8-10-5-6-11(14)7-12(10)16(18)19/h5-7,17H,4,8-9H2,1-3H3.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol?
1-[(4-bromo-2-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-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 114382521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).