4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide

C13H16BrN3O4 — CID 115439717

IUPAC4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C13H16BrN3O4/c14-10-2-1-9(7-11(10)17(19)20)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6,8,15H2,(H,16,18)
InChIKeyOIHALTYLDJXOJG-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.05
Rot. Bonds4

About 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide (PubChem CID 115439717) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
PubChem CID115439717
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C13H16BrN3O4/c14-10-2-1-9(7-11(10)17(19)20)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6,8,15H2,(H,16,18)
InChIKeyOIHALTYLDJXOJG-UHFFFAOYSA-N
XLogP2.05
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
N-(3-acetamido-4-fluorophenyl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120921189

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide (CID 115439717) is 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(Br)c([N+](=O)[O-])c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide?
The InChIKey is OIHALTYLDJXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-10-2-1-9(7-11(10)17(19)20)16-12(18)13(8-15)3-5-21-6-4-13/h1-2,7H,3-6,8,15H2,(H,16,18).
What are the key properties of 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide has a molecular weight of 358.19 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 115439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).