N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide

C13H20N2O3 — CID 126497094

IUPACN-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(CO)cc(COC)c1
InChIInChI=1S/C13H20N2O3/c1-9(14-2)13(17)15-12-5-10(7-16)4-11(6-12)8-18-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyZFJGQMNWSGKMBD-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.87
Rot. Bonds6

About N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide

N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (PubChem CID 126497094) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
PubChem CID126497094
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(CO)cc(COC)c1
InChIInChI=1S/C13H20N2O3/c1-9(14-2)13(17)15-12-5-10(7-16)4-11(6-12)8-18-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyZFJGQMNWSGKMBD-UHFFFAOYSA-N
XLogP0.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide
CID 126497029
N-[2-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 62637466
methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118928103
N-[3,5-bis(methoxymethyl)phenyl]-2-(methylamino)acetamide
CID 145028711
methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
CID 130333043
N-(4-bromo-3,5-dimethylphenyl)-2-(methylamino)propanamide
CID 107574214
5-[2-(methylamino)propanoylamino]benzene-1,3-dicarboxamide
CID 55096712
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
N-[(2S)-1-[3-(methoxymethyl)anilino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 94032624
N-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497037
N-[3-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]propanamide
CID 155724825
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide (CID 126497094) is N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cc(CO)cc(COC)c1.
What is the InChIKey of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
The InChIKey is ZFJGQMNWSGKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(14-2)13(17)15-12-5-10(7-16)4-11(6-12)8-18-3/h4-6,9,14,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide?
N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide has a molecular weight of 252.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 126497094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).