N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine

C12H17BrN2O3 — CID 113243488

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-12(2,18-3)8-14-7-9-4-5-10(13)11(6-9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyMVUKTCWVOXARFO-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.87
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine (PubChem CID 113243488) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
PubChem CID113243488
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
SMILESCOC(C)(C)CNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-12(2,18-3)8-14-7-9-4-5-10(13)11(6-9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyMVUKTCWVOXARFO-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.87
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

N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845622
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115702697
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine (CID 113243488) is N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine is COC(C)(C)CNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
The InChIKey is MVUKTCWVOXARFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,18-3)8-14-7-9-4-5-10(13)11(6-9)15(16)17/h4-6,14H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine has a molecular weight of 317.18 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 113243488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).