N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine

C11H15BrN2O2 — CID 114380940

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O2/c1-8(2)6-13-7-9-3-4-10(12)5-11(9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyBQURVUIXEXXXCH-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine

N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 114380940) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
PubChem CID114380940
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O2/c1-8(2)6-13-7-9-3-4-10(12)5-11(9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyBQURVUIXEXXXCH-UHFFFAOYSA-N
XLogP3.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine (CID 114380940) is N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is BQURVUIXEXXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-8(2)6-13-7-9-3-4-10(12)5-11(9)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 287.16 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114380940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).