4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide

C13H17N3O5 — CID 107744257

IUPAC4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CCOCC1
InChIInChI=1S/C13H17N3O5/c14-8-13(3-5-21-6-4-13)12(18)15-10-2-1-9(16(19)20)7-11(10)17/h1-2,7,17H,3-6,8,14H2,(H,15,18)
InChIKeyJPLBFIZOASNXMM-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.99
Rot. Bonds4

About 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide (PubChem CID 107744257) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
PubChem CID107744257
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CCOCC1
InChIInChI=1S/C13H17N3O5/c14-8-13(3-5-21-6-4-13)12(18)15-10-2-1-9(16(19)20)7-11(10)17/h1-2,7,17H,3-6,8,14H2,(H,15,18)
InChIKeyJPLBFIZOASNXMM-UHFFFAOYSA-N
XLogP0.99
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide 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

1-amino-N-(2-hydroxy-4-nitrophenyl)cyclopropane-1-carboxamide
CID 107744191
1-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 107744548
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
4-(aminomethyl)-N-(4-bromo-3-nitrophenyl)oxane-4-carboxamide
CID 115439717
4-(aminomethyl)-N-[(2-methoxy-5-nitrophenyl)methyl]oxane-4-carboxamide
CID 120927015
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
CID 107625438
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide (CID 107744257) is 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide is NCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide?
The InChIKey is JPLBFIZOASNXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c14-8-13(3-5-21-6-4-13)12(18)15-10-2-1-9(16(19)20)7-11(10)17/h1-2,7,17H,3-6,8,14H2,(H,15,18).
What are the key properties of 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide has a molecular weight of 295.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 107744257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).