4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide

C14H20N2O3 — CID 115439713

IUPAC4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
SMILESCc1cccc(NC(=O)C2(CN)CCOCC2)c1O
InChIInChI=1S/C14H20N2O3/c1-10-3-2-4-11(12(10)17)16-13(18)14(9-15)5-7-19-8-6-14/h2-4,17H,5-9,15H2,1H3,(H,16,18)
InChIKeyCBIRILVEBDULDV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.39
Rot. Bonds3

About 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide (PubChem CID 115439713) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
PubChem CID115439713
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
SMILESCc1cccc(NC(=O)C2(CN)CCOCC2)c1O
InChIInChI=1S/C14H20N2O3/c1-10-3-2-4-11(12(10)17)16-13(18)14(9-15)5-7-19-8-6-14/h2-4,17H,5-9,15H2,1H3,(H,16,18)
InChIKeyCBIRILVEBDULDV-UHFFFAOYSA-N
XLogP1.39
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
4-(aminomethyl)-N-[2-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 115438931
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
1-(aminomethyl)-N-(2,3-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670553
1-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)cyclopropane-1-carboxamide
CID 115453581
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
4-(aminomethyl)-N-(6-methyl-2-pyridinyl)oxane-4-carboxamide;dihydrochloride
CID 120937717
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide (CID 115439713) is 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide is Cc1cccc(NC(=O)C2(CN)CCOCC2)c1O.
What is the InChIKey of 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide?
The InChIKey is CBIRILVEBDULDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-3-2-4-11(12(10)17)16-13(18)14(9-15)5-7-19-8-6-14/h2-4,17H,5-9,15H2,1H3,(H,16,18).
What are the key properties of 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide has a molecular weight of 264.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 115439713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).