formic acid;2-phenylethanamine

C9H13NO2 — CID 174535099

IUPACformic acid;2-phenylethanamine
SMILESNCCc1ccccc1.O=CO
InChIInChI=1S/C8H11N.CH2O2/c9-7-6-8-4-2-1-3-5-8;2-1-3/h1-5H,6-7,9H2;1H,(H,2,3)
InChIKeyCSIHEYBSMZOQIZ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.89
Rot. Bonds2

About formic acid;2-phenylethanamine

formic acid;2-phenylethanamine (PubChem CID 174535099) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is formic acid;2-phenylethanamine.

Molecular Properties

Compound Nameformic acid;2-phenylethanamine
PubChem CID174535099
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameformic acid;2-phenylethanamine
SMILESNCCc1ccccc1.O=CO
InChIInChI=1S/C8H11N.CH2O2/c9-7-6-8-4-2-1-3-5-8;2-1-3/h1-5H,6-7,9H2;1H,(H,2,3)
InChIKeyCSIHEYBSMZOQIZ-UHFFFAOYSA-N
XLogP0.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azane;2-phenylethanamine
CID 23506485
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
perchloric acid;2-phenylethanamine
CID 71364418
4-phenylbenzaldehyde;2-phenylethanamine
CID 23291840
dichlorocopper;2-phenylethanamine;hydrochloride
CID 174793680
3-methylbut-2-enoyl chloride;2-phenylethanamine
CID 158406537
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
2-[4-(2-aminoethyl)phenyl]acetaldehyde
CID 54152839
N-benzylprop-2-en-1-amine;2-phenylethanamine
CID 70268529
N,N-diethylethanamine;2-phenylethanamine
CID 67440073
benzene;3-phenylpropan-1-amine
CID 174865683

Frequently Asked Questions

What is the IUPAC name of formic acid;2-phenylethanamine?
The IUPAC name of formic acid;2-phenylethanamine (CID 174535099) is formic acid;2-phenylethanamine.
What is the SMILES notation for formic acid;2-phenylethanamine?
The canonical SMILES for formic acid;2-phenylethanamine is NCCc1ccccc1.O=CO.
What is the InChIKey of formic acid;2-phenylethanamine?
The InChIKey is CSIHEYBSMZOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.CH2O2/c9-7-6-8-4-2-1-3-5-8;2-1-3/h1-5H,6-7,9H2;1H,(H,2,3).
What are the key properties of formic acid;2-phenylethanamine?
formic acid;2-phenylethanamine has a molecular weight of 167.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-phenylethanamine is sourced from PubChem (CID 174535099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).