benzoic acid;1,1-dimethoxy-2-phenylethanamine

C17H21NO4 — CID 70260475

IUPACbenzoic acid;1,1-dimethoxy-2-phenylethanamine
SMILESCOC(N)(Cc1ccccc1)OC.O=C(O)c1ccccc1
InChIInChI=1S/C10H15NO2.C7H6O2/c1-12-10(11,13-2)8-9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7H,8,11H2,1-2H3;1-5H,(H,8,9)
InChIKeyQHIUCXXZBMTFML-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.52
Rot. Bonds5

About benzoic acid;1,1-dimethoxy-2-phenylethanamine

benzoic acid;1,1-dimethoxy-2-phenylethanamine (PubChem CID 70260475) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzoic acid;1,1-dimethoxy-2-phenylethanamine.

Molecular Properties

Compound Namebenzoic acid;1,1-dimethoxy-2-phenylethanamine
PubChem CID70260475
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzoic acid;1,1-dimethoxy-2-phenylethanamine
SMILESCOC(N)(Cc1ccccc1)OC.O=C(O)c1ccccc1
InChIInChI=1S/C10H15NO2.C7H6O2/c1-12-10(11,13-2)8-9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7H,8,11H2,1-2H3;1-5H,(H,8,9)
InChIKeyQHIUCXXZBMTFML-UHFFFAOYSA-N
XLogP2.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of benzoic acid;1,1-dimethoxy-2-phenylethanamine?
The IUPAC name of benzoic acid;1,1-dimethoxy-2-phenylethanamine (CID 70260475) is benzoic acid;1,1-dimethoxy-2-phenylethanamine.
What is the SMILES notation for benzoic acid;1,1-dimethoxy-2-phenylethanamine?
The canonical SMILES for benzoic acid;1,1-dimethoxy-2-phenylethanamine is COC(N)(Cc1ccccc1)OC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1,1-dimethoxy-2-phenylethanamine?
The InChIKey is QHIUCXXZBMTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C7H6O2/c1-12-10(11,13-2)8-9-6-4-3-5-7-9;8-7(9)6-4-2-1-3-5-6/h3-7H,8,11H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1,1-dimethoxy-2-phenylethanamine?
benzoic acid;1,1-dimethoxy-2-phenylethanamine has a molecular weight of 303.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1,1-dimethoxy-2-phenylethanamine is sourced from PubChem (CID 70260475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).