(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol

C11H15NO3 — CID 124638889

IUPAC(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
SMILESCOc1ccc(/C=C/[C@@H](N)O)cc1OC
InChIInChI=1S/C11H15NO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7,11,13H,12H2,1-2H3/b6-4+/t11-/m0/s1
InChIKeyQJDOWZMCOUUEIQ-MALLOTDXSA-N
MW209.25 g/mol
LogP0.99
Rot. Bonds4

About (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol

(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol (PubChem CID 124638889) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
PubChem CID124638889
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
SMILESCOc1ccc(/C=C/[C@@H](N)O)cc1OC
InChIInChI=1S/C11H15NO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7,11,13H,12H2,1-2H3/b6-4+/t11-/m0/s1
InChIKeyQJDOWZMCOUUEIQ-MALLOTDXSA-N
XLogP0.99
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
1-cyclopropyl-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 174881612
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
4-ethenyl-1,2-dimethoxybenzene
CID 159733418
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol
CID 11793638
1,2-dimethoxy-4-penta-1,3-dienylbenzene
CID 141114401
2-(3,4-dimethoxyphenyl)-N-methylethenamine
CID 174355717
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol?
The IUPAC name of (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol (CID 124638889) is (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol?
The canonical SMILES for (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol is COc1ccc(/C=C/[C@@H](N)O)cc1OC.
What is the InChIKey of (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol?
The InChIKey is QJDOWZMCOUUEIQ-MALLOTDXSA-N. The full InChI is InChI=1S/C11H15NO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7,11,13H,12H2,1-2H3/b6-4+/t11-/m0/s1.
What are the key properties of (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol?
(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol has a molecular weight of 209.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol is sourced from PubChem (CID 124638889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).