1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol

C14H23NO3 — CID 171890556

IUPAC1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H23NO3/c1-9-8-13(18-4)10(2)7-11(9)14(17)12(16)5-6-15-3/h7-8,12,14-17H,5-6H2,1-4H3
InChIKeyPVRUXSRRURQPHW-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.32
Rot. Bonds6

About 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol

1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890556) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890556
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(OC)cc1C
InChIInChI=1S/C14H23NO3/c1-9-8-13(18-4)10(2)7-11(9)14(17)12(16)5-6-15-3/h7-8,12,14-17H,5-6H2,1-4H3
InChIKeyPVRUXSRRURQPHW-UHFFFAOYSA-N
XLogP1.32
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propyl]acetamide
CID 170830397
4-(methylamino)-1-(3,4,5-trimethoxyphenyl)butane-1,2-diol
CID 171891111
2,4-diamino-1-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 83927786
1-(4,5-dimethoxy-2-methylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948581
3-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)propan-1-ol
CID 112510132
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-(methylamino)propan-1-ol
CID 112512918
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 93182220
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(4-methoxy-2,5-dimethylphenyl)-4-methylpentan-1-ol
CID 113370104
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol (CID 171890556) is 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)c(OC)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is PVRUXSRRURQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-8-13(18-4)10(2)7-11(9)14(17)12(16)5-6-15-3/h7-8,12,14-17H,5-6H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).