N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine

C13H17BrN2O3 — CID 115655234

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1ccc(Br)c([N+](=O)[O-])c1)C1CCOC1
InChIInChI=1S/C13H17BrN2O3/c1-9(11-4-5-19-8-11)15-7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyAKAXHTFZJLBOMM-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115655234) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115655234
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1ccc(Br)c([N+](=O)[O-])c1)C1CCOC1
InChIInChI=1S/C13H17BrN2O3/c1-9(11-4-5-19-8-11)15-7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyAKAXHTFZJLBOMM-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
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]-3-methylbutan-2-amine
CID 43223292
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol
CID 111457462
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115671294
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115655234) is N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1ccc(Br)c([N+](=O)[O-])c1)C1CCOC1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is AKAXHTFZJLBOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(11-4-5-19-8-11)15-7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,9,11,15H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 329.19 g/mol, XLogP of 2.87, 5 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]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115655234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).