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

C12H17FN2O2 — CID 119744904

IUPAC3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-8(14)4-12(17)15-6-9-2-3-10(7-16)11(13)5-9/h2-3,5,8,16H,4,6-7,14H2,1H3,(H,15,17)
InChIKeyPPJCIBSPRLTONS-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.67
Rot. Bonds5

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

3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide (PubChem CID 119744904) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide
PubChem CID119744904
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CO)c(F)c1
InChIInChI=1S/C12H17FN2O2/c1-8(14)4-12(17)15-6-9-2-3-10(7-16)11(13)5-9/h2-3,5,8,16H,4,6-7,14H2,1H3,(H,15,17)
InChIKeyPPJCIBSPRLTONS-UHFFFAOYSA-N
XLogP0.67
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-Hydroxymethylbenzyl)trifluoroacetamide
CID 15852209
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
N-cyclohexyl-4-(hydroxymethyl)-benzamide
CID 18363081
N-((4-(hydroxymethyl)phenyl) (phenyl)methyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
CID 171903654
N-[hydroxy(phenyl)methyl]acetamide
CID 18363668
4,4,4-trifluoro-N-(4-hydroxy-4-phenylbutan-2-yl)butanamide
CID 71917080
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-methylbutanamide
CID 71982886
3-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-N-methylpropanamide
CID 71988623
N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2,2-dimethylbutanamide
CID 75430616
N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-methylpentanamide
CID 121517759

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide (CID 119744904) is 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide is CC(N)CC(=O)NCc1ccc(CO)c(F)c1.
What is the InChIKey of 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide?
The InChIKey is PPJCIBSPRLTONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-8(14)4-12(17)15-6-9-2-3-10(7-16)11(13)5-9/h2-3,5,8,16H,4,6-7,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide?
3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide has a molecular weight of 240.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119744904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).