[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone

C14H19NO2 — CID 107138390

IUPAC[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
SMILESNCCc1ccc(C(=O)C2CCCOC2)cc1
InChIInChI=1S/C14H19NO2/c15-8-7-11-3-5-12(6-4-11)14(16)13-2-1-9-17-10-13/h3-6,13H,1-2,7-10,15H2
InChIKeyZZFSGQFHEJBJOO-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.80
Rot. Bonds4

About [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone

[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone (PubChem CID 107138390) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
PubChem CID107138390
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
SMILESNCCc1ccc(C(=O)C2CCCOC2)cc1
InChIInChI=1S/C14H19NO2/c15-8-7-11-3-5-12(6-4-11)14(16)13-2-1-9-17-10-13/h3-6,13H,1-2,7-10,15H2
InChIKeyZZFSGQFHEJBJOO-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone?
The IUPAC name of [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone (CID 107138390) is [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone is NCCc1ccc(C(=O)C2CCCOC2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone?
The InChIKey is ZZFSGQFHEJBJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c15-8-7-11-3-5-12(6-4-11)14(16)13-2-1-9-17-10-13/h3-6,13H,1-2,7-10,15H2.
What are the key properties of [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone?
[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone has a molecular weight of 233.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone is sourced from PubChem (CID 107138390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).