4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol

C12H20N2O3 — CID 83920807

IUPAC4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol
SMILESCNCCC(N)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H20N2O3/c1-14-5-4-10(13)12(17)8-2-3-11(16)9(6-8)7-15/h2-3,6,10,12,14-17H,4-5,7,13H2,1H3
InChIKeyGJZNQUSAUJXTNP-UHFFFAOYSA-N
MW240.30 g/mol
LogP-0.15
Rot. Bonds6

About 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol

4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol (PubChem CID 83920807) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol
PubChem CID83920807
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol
SMILESCNCCC(N)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C12H20N2O3/c1-14-5-4-10(13)12(17)8-2-3-11(16)9(6-8)7-15/h2-3,6,10,12,14-17H,4-5,7,13H2,1H3
InChIKeyGJZNQUSAUJXTNP-UHFFFAOYSA-N
XLogP-0.15
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylamino)butan-1-ol
CID 83922120
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840
2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol
CID 83932555
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
4-(6-amino-5-hydroxyhexan-3-yl)-2-(hydroxymethyl)phenol
CID 83920884

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol (CID 83920807) is 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol is CNCCC(N)C(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol?
The InChIKey is GJZNQUSAUJXTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-14-5-4-10(13)12(17)8-2-3-11(16)9(6-8)7-15/h2-3,6,10,12,14-17H,4-5,7,13H2,1H3.
What are the key properties of 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol?
4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol has a molecular weight of 240.30 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 83920807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).