1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol

C13H21NO2 — CID 171889774

IUPAC1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(C)cccc1C
InChIInChI=1S/C13H21NO2/c1-9-5-4-6-10(2)12(9)13(16)11(15)7-8-14-3/h4-6,11,13-16H,7-8H2,1-3H3
InChIKeyUQTAUJXQVMMXQR-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.31
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol

1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889774) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889774
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(C)cccc1C
InChIInChI=1S/C13H21NO2/c1-9-5-4-6-10(2)12(9)13(16)11(15)7-8-14-3/h4-6,11,13-16H,7-8H2,1-3H3
InChIKeyUQTAUJXQVMMXQR-UHFFFAOYSA-N
XLogP1.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167
2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
CID 171890538
2-amino-1-(2-methoxy-6-methylphenyl)-4-(methylamino)butan-1-ol
CID 83923874
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
CID 171857996
4-(methylamino)-1-(3-trimethylsilylphenyl)butane-1,2-diol
CID 171890466
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(methylamino)butane-1,2-diol
CID 171889724
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol (CID 171889774) is 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is UQTAUJXQVMMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-5-4-6-10(2)12(9)13(16)11(15)7-8-14-3/h4-6,11,13-16H,7-8H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 223.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).