N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine

C13H17BrN2O3 — CID 103350805

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC2CCOCC2)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-5-11(6-13(7-12)16(17)18)9-15-8-10-1-3-19-4-2-10/h5-7,10,15H,1-4,8-9H2
InChIKeyDLOZXBKOBJLJMG-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine (PubChem CID 103350805) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
PubChem CID103350805
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC2CCOCC2)c1
InChIInChI=1S/C13H17BrN2O3/c14-12-5-11(6-13(7-12)16(17)18)9-15-8-10-1-3-19-4-2-10/h5-7,10,15H,1-4,8-9H2
InChIKeyDLOZXBKOBJLJMG-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

4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine (CID 103350805) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine is O=[N+]([O-])c1cc(Br)cc(CNCC2CCOCC2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine?
The InChIKey is DLOZXBKOBJLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-12-5-11(6-13(7-12)16(17)18)9-15-8-10-1-3-19-4-2-10/h5-7,10,15H,1-4,8-9H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine 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-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 103350805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).