4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride

C17H27ClN2O3 — CID 120925815

IUPAC4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1cccc(C)c1OCCNC(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-13-4-3-5-14(2)15(13)22-11-8-19-16(20)17(12-18)6-9-21-10-7-17;/h3-5H,6-12,18H2,1-2H3,(H,19,20);1H
InChIKeyJIWFZSSMLWSFOQ-UHFFFAOYSA-N
MW342.87 g/mol
LogP1.98
Rot. Bonds6

About 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120925815) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120925815
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1cccc(C)c1OCCNC(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-13-4-3-5-14(2)15(13)22-11-8-19-16(20)17(12-18)6-9-21-10-7-17;/h3-5H,6-12,18H2,1-2H3,(H,19,20);1H
InChIKeyJIWFZSSMLWSFOQ-UHFFFAOYSA-N
XLogP1.98
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918344
4-(aminomethyl)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]oxane-4-carboxamide;hydrochloride
CID 120927353
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
4-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxane-4-carboxamide;dihydrochloride
CID 120939373
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
N-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120623806
4-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120932524
4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
CID 120935259
4-(aminomethyl)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
CID 120931113
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
CID 120921353
4-(aminomethyl)-N-[2-(2-ethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120930913

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride (CID 120925815) is 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride is Cc1cccc(C)c1OCCNC(=O)C1(CN)CCOCC1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is JIWFZSSMLWSFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-13-4-3-5-14(2)15(13)22-11-8-19-16(20)17(12-18)6-9-21-10-7-17;/h3-5H,6-12,18H2,1-2H3,(H,19,20);1H.
What are the key properties of 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120925815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).