1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine

C17H17NO — CID 62340342

IUPAC1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO/c1-14(18)16-9-11-17(12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,13,18H2,1H3
InChIKeyOLPNYKVDJKHSJH-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine

1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine (PubChem CID 62340342) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
PubChem CID62340342
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OCC#Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO/c1-14(18)16-9-11-17(12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,13,18H2,1H3
InChIKeyOLPNYKVDJKHSJH-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine (CID 62340342) is 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine is CC(N)c1ccc(OCC#Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
The InChIKey is OLPNYKVDJKHSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-14(18)16-9-11-17(12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14H,13,18H2,1H3.
What are the key properties of 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine?
1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine has a molecular weight of 251.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine is sourced from PubChem (CID 62340342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).