1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one

C17H19NO2 — CID 82540284

IUPAC1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cccc(C(O)NC)c2)cc1
InChIInChI=1S/C17H19NO2/c1-3-16(19)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(20)18-2/h4-11,17-18,20H,3H2,1-2H3
InChIKeySHXLSSNPVYPRRZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one

1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one (PubChem CID 82540284) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one
PubChem CID82540284
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cccc(C(O)NC)c2)cc1
InChIInChI=1S/C17H19NO2/c1-3-16(19)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(20)18-2/h4-11,17-18,20H,3H2,1-2H3
InChIKeySHXLSSNPVYPRRZ-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one (CID 82540284) is 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one is CCC(=O)c1ccc(-c2cccc(C(O)NC)c2)cc1.
What is the InChIKey of 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one?
The InChIKey is SHXLSSNPVYPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-16(19)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(20)18-2/h4-11,17-18,20H,3H2,1-2H3.
What are the key properties of 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one?
1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one has a molecular weight of 269.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[hydroxy(methylamino)methyl]phenyl]phenyl]propan-1-one is sourced from PubChem (CID 82540284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).