4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide

C14H18ClFN2O2 — CID 120921952

IUPAC4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2c(F)cccc2Cl)CCOCC1
InChIInChI=1S/C14H18ClFN2O2/c15-11-2-1-3-12(16)10(11)8-18-13(19)14(9-17)4-6-20-7-5-14/h1-3H,4-9,17H2,(H,18,19)
InChIKeyYRWILRDOCWRJIG-UHFFFAOYSA-N
MW300.76 g/mol
LogP1.85
Rot. Bonds4

About 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide (PubChem CID 120921952) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide
PubChem CID120921952
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2c(F)cccc2Cl)CCOCC1
InChIInChI=1S/C14H18ClFN2O2/c15-11-2-1-3-12(16)10(11)8-18-13(19)14(9-17)4-6-20-7-5-14/h1-3H,4-9,17H2,(H,18,19)
InChIKeyYRWILRDOCWRJIG-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
N-[(2-chloro-6-fluorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 74234343
4-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxane-4-carboxamide
CID 120926006
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
3-[[(2-chloro-6-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 103848486
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 120926389
4-(aminomethyl)-N-[(5-ethylthiophen-2-yl)methyl]oxane-4-carboxamide
CID 106011910
4-(aminomethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120920598

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide (CID 120921952) is 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2c(F)cccc2Cl)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide?
The InChIKey is YRWILRDOCWRJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c15-11-2-1-3-12(16)10(11)8-18-13(19)14(9-17)4-6-20-7-5-14/h1-3H,4-9,17H2,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide has a molecular weight of 300.76 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 120921952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).