N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine

C13H18BrN3O3 — CID 103350892

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
SMILESCN1CCOC(CNCc2cc(Br)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18BrN3O3/c1-16-2-3-20-13(9-16)8-15-7-10-4-11(14)6-12(5-10)17(18)19/h4-6,13,15H,2-3,7-9H2,1H3
InChIKeyKUHCIYJVXLSANL-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.78
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine (PubChem CID 103350892) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
PubChem CID103350892
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
SMILESCN1CCOC(CNCc2cc(Br)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18BrN3O3/c1-16-2-3-20-13(9-16)8-15-7-10-4-11(14)6-12(5-10)17(18)19/h4-6,13,15H,2-3,7-9H2,1H3
InChIKeyKUHCIYJVXLSANL-UHFFFAOYSA-N
XLogP1.78
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
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-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
1-(4-ethylmorpholin-2-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 78946835
N-[(4,5-dibromofuran-2-yl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79083326
N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123103
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-methoxyphenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95334871
N-[(5-bromo-2-fluorophenyl)methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95277799
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine (CID 103350892) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine is CN1CCOC(CNCc2cc(Br)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine?
The InChIKey is KUHCIYJVXLSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-16-2-3-20-13(9-16)8-15-7-10-4-11(14)6-12(5-10)17(18)19/h4-6,13,15H,2-3,7-9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine has a molecular weight of 344.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine is sourced from PubChem (CID 103350892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).