4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide

C14H19N3O4 — CID 115439532

IUPAC4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cccc([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C14H19N3O4/c15-10-14(4-6-21-7-5-14)13(18)16-9-11-2-1-3-12(8-11)17(19)20/h1-3,8H,4-7,9-10,15H2,(H,16,18)
InChIKeyFJOUAOTUTHKVFO-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.97
Rot. Bonds5

About 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide (PubChem CID 115439532) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
PubChem CID115439532
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2cccc([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C14H19N3O4/c15-10-14(4-6-21-7-5-14)13(18)16-9-11-2-1-3-12(8-11)17(19)20/h1-3,8H,4-7,9-10,15H2,(H,16,18)
InChIKeyFJOUAOTUTHKVFO-UHFFFAOYSA-N
XLogP0.97
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.97
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-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
4-(aminomethyl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide
CID 120930371
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
4-(aminomethyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120923346
4-(aminomethyl)-N-[(2-methoxy-4-pyridinyl)methyl]oxane-4-carboxamide
CID 62993317
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
4-(aminomethyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120926728

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide (CID 115439532) is 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2cccc([N+](=O)[O-])c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide?
The InChIKey is FJOUAOTUTHKVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-10-14(4-6-21-7-5-14)13(18)16-9-11-2-1-3-12(8-11)17(19)20/h1-3,8H,4-7,9-10,15H2,(H,16,18).
What are the key properties of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 115439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).