4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride

C16H25ClN2O3 — CID 120918344

IUPAC4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-13-2-4-14(5-3-13)21-11-8-18-15(19)16(12-17)6-9-20-10-7-16;/h2-5H,6-12,17H2,1H3,(H,18,19);1H
InChIKeyYJPSMDYJHJSDDZ-UHFFFAOYSA-N
MW328.84 g/mol
LogP1.67
Rot. Bonds6

About 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120918344) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120918344
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCc1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-13-2-4-14(5-3-13)21-11-8-18-15(19)16(12-17)6-9-20-10-7-16;/h2-5H,6-12,17H2,1H3,(H,18,19);1H
InChIKeyYJPSMDYJHJSDDZ-UHFFFAOYSA-N
XLogP1.67
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.67
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-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
1-amino-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 83292674
1-(aminomethyl)-N-(2-phenoxyethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119684516
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729
4-(aminomethyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]oxane-4-carboxamide
CID 120919849
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
CID 120921353
4-(aminomethyl)-N-[2-(2-amino-2-oxoethoxy)ethyl]oxane-4-carboxamide
CID 106235075
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
1-amino-N-[4-(4-methylphenoxy)butyl]cyclopentane-1-carboxamide
CID 119288961

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride (CID 120918344) is 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride is Cc1ccc(OCCNC(=O)C2(CN)CCOCC2)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is YJPSMDYJHJSDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-13-2-4-14(5-3-13)21-11-8-18-15(19)16(12-17)6-9-20-10-7-16;/h2-5H,6-12,17H2,1H3,(H,18,19);1H.
What are the key properties of 4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.67, 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-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120918344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).