acetic acid;2-phenylethanamine

C10H15NO2 — CID 71356629

IUPACacetic acid;2-phenylethanamine
SMILESCC(=O)O.NCCc1ccccc1
InChIInChI=1S/C8H11N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6-7,9H2;1H3,(H,3,4)
InChIKeyZRNSOMJORQIGNW-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.28
Rot. Bonds2

About acetic acid;2-phenylethanamine

acetic acid;2-phenylethanamine (PubChem CID 71356629) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is acetic acid;2-phenylethanamine.

Molecular Properties

Compound Nameacetic acid;2-phenylethanamine
PubChem CID71356629
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameacetic acid;2-phenylethanamine
SMILESCC(=O)O.NCCc1ccccc1
InChIInChI=1S/C8H11N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6-7,9H2;1H3,(H,3,4)
InChIKeyZRNSOMJORQIGNW-UHFFFAOYSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-phenylethanamine?
The IUPAC name of acetic acid;2-phenylethanamine (CID 71356629) is acetic acid;2-phenylethanamine.
What is the SMILES notation for acetic acid;2-phenylethanamine?
The canonical SMILES for acetic acid;2-phenylethanamine is CC(=O)O.NCCc1ccccc1.
What is the InChIKey of acetic acid;2-phenylethanamine?
The InChIKey is ZRNSOMJORQIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2H4O2/c9-7-6-8-4-2-1-3-5-8;1-2(3)4/h1-5H,6-7,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-phenylethanamine?
acetic acid;2-phenylethanamine has a molecular weight of 181.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-phenylethanamine is sourced from PubChem (CID 71356629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).