N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide

C13H20N2O3 — CID 171890704

IUPACN-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
SMILESCNCCC(O)C(O)c1ccccc1NC(C)=O
InChIInChI=1S/C13H20N2O3/c1-9(16)15-11-6-4-3-5-10(11)13(18)12(17)7-8-14-2/h3-6,12-14,17-18H,7-8H2,1-2H3,(H,15,16)
InChIKeyWIFWLMBKEOUYOC-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.65
Rot. Bonds6

About N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide

N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide (PubChem CID 171890704) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
PubChem CID171890704
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
SMILESCNCCC(O)C(O)c1ccccc1NC(C)=O
InChIInChI=1S/C13H20N2O3/c1-9(16)15-11-6-4-3-5-10(11)13(18)12(17)7-8-14-2/h3-6,12-14,17-18H,7-8H2,1-2H3,(H,15,16)
InChIKeyWIFWLMBKEOUYOC-UHFFFAOYSA-N
XLogP0.65
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
N-[2-(1-hydroxybutyl)phenyl]acetamide
CID 19836950
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
CID 171890965
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide?
The IUPAC name of N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide (CID 171890704) is N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide?
The canonical SMILES for N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide is CNCCC(O)C(O)c1ccccc1NC(C)=O.
What is the InChIKey of N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide?
The InChIKey is WIFWLMBKEOUYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(16)15-11-6-4-3-5-10(11)13(18)12(17)7-8-14-2/h3-6,12-14,17-18H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide?
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide has a molecular weight of 252.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide is sourced from PubChem (CID 171890704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).