4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol

C13H22N2O2 — CID 171890262

IUPAC4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccccc1CNC
InChIInChI=1S/C13H22N2O2/c1-14-8-7-12(16)13(17)11-6-4-3-5-10(11)9-15-2/h3-6,12-17H,7-9H2,1-2H3
InChIKeyCGPYAQLEHZZQLL-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.41
Rot. Bonds7

About 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol

4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol (PubChem CID 171890262) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
PubChem CID171890262
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccccc1CNC
InChIInChI=1S/C13H22N2O2/c1-14-8-7-12(16)13(17)11-6-4-3-5-10(11)9-15-2/h3-6,12-17H,7-9H2,1-2H3
InChIKeyCGPYAQLEHZZQLL-UHFFFAOYSA-N
XLogP0.41
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
(S)-(2-chlorophenyl)-[2-(methylaminomethyl)phenyl]methanol
CID 129386809
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
ethane;N-methyl-1-(2-propan-2-ylphenyl)methanamine
CID 177247543
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol (CID 171890262) is 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol is CNCCC(O)C(O)c1ccccc1CNC.
What is the InChIKey of 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol?
The InChIKey is CGPYAQLEHZZQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14-8-7-12(16)13(17)11-6-4-3-5-10(11)9-15-2/h3-6,12-17H,7-9H2,1-2H3.
What are the key properties of 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol?
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol has a molecular weight of 238.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171890262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).