acetic acid;phenylmethanamine

C11H17NO4 — CID 21292727

IUPACacetic acid;phenylmethanamine
SMILESCC(=O)O.CC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.2C2H4O2/c8-6-7-4-2-1-3-5-7;2*1-2(3)4/h1-5H,6,8H2;2*1H3,(H,3,4)
InChIKeyBPBUSWYUSLTHBS-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds1

About acetic acid;phenylmethanamine

acetic acid;phenylmethanamine (PubChem CID 21292727) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is acetic acid;phenylmethanamine.

Molecular Properties

Compound Nameacetic acid;phenylmethanamine
PubChem CID21292727
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameacetic acid;phenylmethanamine
SMILESCC(=O)O.CC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.2C2H4O2/c8-6-7-4-2-1-3-5-7;2*1-2(3)4/h1-5H,6,8H2;2*1H3,(H,3,4)
InChIKeyBPBUSWYUSLTHBS-UHFFFAOYSA-N
XLogP1.33
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;phenylmethanamine?
The IUPAC name of acetic acid;phenylmethanamine (CID 21292727) is acetic acid;phenylmethanamine.
What is the SMILES notation for acetic acid;phenylmethanamine?
The canonical SMILES for acetic acid;phenylmethanamine is CC(=O)O.CC(=O)O.NCc1ccccc1.
What is the InChIKey of acetic acid;phenylmethanamine?
The InChIKey is BPBUSWYUSLTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.2C2H4O2/c8-6-7-4-2-1-3-5-7;2*1-2(3)4/h1-5H,6,8H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;phenylmethanamine?
acetic acid;phenylmethanamine has a molecular weight of 227.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;phenylmethanamine is sourced from PubChem (CID 21292727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).