4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide

C16H22F2N2O2 — CID 120934203

IUPAC4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide
SMILESCCC(NC(=O)C1(CN)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O2/c1-2-14(12-4-3-11(17)9-13(12)18)20-15(21)16(10-19)5-7-22-8-6-16/h3-4,9,14H,2,5-8,10,19H2,1H3,(H,20,21)
InChIKeyZWGOFXRAWFEORR-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.29
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide (PubChem CID 120934203) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide
PubChem CID120934203
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide
SMILESCCC(NC(=O)C1(CN)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O2/c1-2-14(12-4-3-11(17)9-13(12)18)20-15(21)16(10-19)5-7-22-8-6-16/h3-4,9,14H,2,5-8,10,19H2,1H3,(H,20,21)
InChIKeyZWGOFXRAWFEORR-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115452365
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
4-(aminomethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115439757
4-(aminomethyl)-N-[1-(2,4-difluorophenoxy)propan-2-yl]oxane-4-carboxamide;hydrochloride
CID 120926918
N-[1-(2,4-difluorophenyl)propyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634751
3-amino-N-[1-(2,4-difluorophenyl)propyl]propanamide
CID 119330684
4-(aminomethyl)-N-(1-hydroxybutan-2-yl)oxane-4-carboxamide
CID 115438973
4-(aminomethyl)-N-[1-(2,4-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 115439158
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
1-(aminomethyl)-N-[1-(2,5-difluorophenyl)ethyl]cyclobutane-1-carboxamide
CID 115447485
4-amino-N-[1-(2,4-difluorophenyl)propyl]-3-methoxybutanamide;hydrochloride
CID 120592889

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide (CID 120934203) is 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide is CCC(NC(=O)C1(CN)CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide?
The InChIKey is ZWGOFXRAWFEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-2-14(12-4-3-11(17)9-13(12)18)20-15(21)16(10-19)5-7-22-8-6-16/h3-4,9,14H,2,5-8,10,19H2,1H3,(H,20,21).
What are the key properties of 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide has a molecular weight of 312.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide is sourced from PubChem (CID 120934203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).