1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol

C13H19NO2 — CID 171889770

IUPAC1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
SMILESC=Cc1ccccc1C(O)C(O)CCNC
InChIInChI=1S/C13H19NO2/c1-3-10-6-4-5-7-11(10)13(16)12(15)8-9-14-2/h3-7,12-16H,1,8-9H2,2H3
InChIKeyCPQFSHPDSMWEOF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.33
Rot. Bonds6

About 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol

1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889770) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889770
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
SMILESC=Cc1ccccc1C(O)C(O)CCNC
InChIInChI=1S/C13H19NO2/c1-3-10-6-4-5-7-11(10)13(16)12(15)8-9-14-2/h3-7,12-16H,1,8-9H2,2H3
InChIKeyCPQFSHPDSMWEOF-UHFFFAOYSA-N
XLogP1.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethenylphenyl)propane-1,2,3-triol
CID 170817426
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol (CID 171889770) is 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol is C=Cc1ccccc1C(O)C(O)CCNC.
What is the InChIKey of 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is CPQFSHPDSMWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-10-6-4-5-7-11(10)13(16)12(15)8-9-14-2/h3-7,12-16H,1,8-9H2,2H3.
What are the key properties of 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol?
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).