N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine

C13H14BrN3O3 — CID 106388221

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H14BrN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-3-11(14)5-12(4-10)17(18)19/h3-6,9,15H,7H2,1-2H3
InChIKeyABSRLFVDMAZIDC-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.50
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine (PubChem CID 106388221) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
PubChem CID106388221
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H14BrN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-3-11(14)5-12(4-10)17(18)19/h3-6,9,15H,7H2,1-2H3
InChIKeyABSRLFVDMAZIDC-UHFFFAOYSA-N
XLogP3.50
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.50
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'}

Analyze N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893585
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113365423
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(3,4-dimethylphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773428
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-chloro-5-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104939308

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine (CID 106388221) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine is Cc1cnc(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The InChIKey is ABSRLFVDMAZIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-3-11(14)5-12(4-10)17(18)19/h3-6,9,15H,7H2,1-2H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine has a molecular weight of 340.18 g/mol, XLogP of 3.50, 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-(5-methyl-1,3-oxazol-2-yl)ethanamine is sourced from PubChem (CID 106388221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).