N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide

C13H19FN2O2 — CID 119744878

IUPACN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C13H19FN2O2/c1-15-6-2-3-13(18)16-8-10-4-5-11(9-17)12(14)7-10/h4-5,7,15,17H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyXXDSERZDQZGQLC-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.93
Rot. Bonds7

About N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide

N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide (PubChem CID 119744878) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide
PubChem CID119744878
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C13H19FN2O2/c1-15-6-2-3-13(18)16-8-10-4-5-11(9-17)12(14)7-10/h4-5,7,15,17H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyXXDSERZDQZGQLC-UHFFFAOYSA-N
XLogP0.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030102
N-[2-[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]ethyl]propanamide
CID 22769472
N-(4-Hydroxymethylbenzyl)trifluoroacetamide
CID 15852209
3,3,3-trifluoro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 51082979
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)pent-4-enamide
CID 56765421
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methylbutanamide
CID 72002743
N-Isopropyl-4-hydroxymethylbenzamide
CID 152129
tert-butyl N-{[3-fluoro-4-(hydroxymethyl)phenyl]methyl}carbamate
CID 68220004
tert-butyl N-{[2-fluoro-4-(hydroxymethyl)phenyl]methyl}carbamate
CID 68220064
Tert-butyl (2,6-difluoro-4-(hydroxymethyl)benzyl)carbamate
CID 178253259
N-[hydroxy(phenyl)methyl]acetamide
CID 18363668
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)pivalamide
CID 56765422

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide?
The IUPAC name of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide (CID 119744878) is N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide is CNCCCC(=O)NCc1ccc(CO)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide?
The InChIKey is XXDSERZDQZGQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-15-6-2-3-13(18)16-8-10-4-5-11(9-17)12(14)7-10/h4-5,7,15,17H,2-3,6,8-9H2,1H3,(H,16,18).
What are the key properties of N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide?
N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide has a molecular weight of 254.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119744878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).