4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol

C14H23NO5 — CID 171891111

IUPAC4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H23NO5/c1-15-6-5-10(16)13(17)9-7-11(18-2)14(20-4)12(8-9)19-3/h7-8,10,13,15-17H,5-6H2,1-4H3
InChIKeyTVZWZQKBDJLTFJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.72
Rot. Bonds8

About 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol

4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol (PubChem CID 171891111) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
PubChem CID171891111
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H23NO5/c1-15-6-5-10(16)13(17)9-7-11(18-2)14(20-4)12(8-9)19-3/h7-8,10,13,15-17H,5-6H2,1-4H3
InChIKeyTVZWZQKBDJLTFJ-UHFFFAOYSA-N
XLogP0.72
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
N,N'-dimethyl-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 116948624
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
2-(methylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 112514738
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890556
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol (CID 171891111) is 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol is CNCCC(O)C(O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol?
The InChIKey is TVZWZQKBDJLTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-15-6-5-10(16)13(17)9-7-11(18-2)14(20-4)12(8-9)19-3/h7-8,10,13,15-17H,5-6H2,1-4H3.
What are the key properties of 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol?
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol has a molecular weight of 285.34 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171891111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).