[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate

C17H19NO4 — CID 123278251

IUPAC[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
SMILESCNC(C)C(OC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-11(18-2)16(12-6-4-3-5-7-12)22-17(21)13-8-9-14(19)15(20)10-13/h3-11,16,18-20H,1-2H3
InChIKeyQMVYCUFBVBZUBK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.60
Rot. Bonds5

About [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate

[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate (PubChem CID 123278251) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
PubChem CID123278251
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
SMILESCNC(C)C(OC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-11(18-2)16(12-6-4-3-5-7-12)22-17(21)13-8-9-14(19)15(20)10-13/h3-11,16,18-20H,1-2H3
InChIKeyQMVYCUFBVBZUBK-UHFFFAOYSA-N
XLogP2.60
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
CID 89434507
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate?
The IUPAC name of [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate (CID 123278251) is [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate is CNC(C)C(OC(=O)c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate?
The InChIKey is QMVYCUFBVBZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(18-2)16(12-6-4-3-5-7-12)22-17(21)13-8-9-14(19)15(20)10-13/h3-11,16,18-20H,1-2H3.
What are the key properties of [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate?
[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate has a molecular weight of 301.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 123278251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).