1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone

C16H16ClNO2 — CID 82540238

IUPAC1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone
SMILESCNC(O)c1ccc(-c2cc(C(C)=O)ccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-10(19)13-7-8-15(17)14(9-13)11-3-5-12(6-4-11)16(20)18-2/h3-9,16,18,20H,1-2H3
InChIKeyLAHZMWIZVWGVDJ-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone

1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone (PubChem CID 82540238) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone
PubChem CID82540238
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone
SMILESCNC(O)c1ccc(-c2cc(C(C)=O)ccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-10(19)13-7-8-15(17)14(9-13)11-3-5-12(6-4-11)16(20)18-2/h3-9,16,18,20H,1-2H3
InChIKeyLAHZMWIZVWGVDJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.42
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-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone (CID 82540238) is 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone is CNC(O)c1ccc(-c2cc(C(C)=O)ccc2Cl)cc1.
What is the InChIKey of 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone?
The InChIKey is LAHZMWIZVWGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10(19)13-7-8-15(17)14(9-13)11-3-5-12(6-4-11)16(20)18-2/h3-9,16,18,20H,1-2H3.
What are the key properties of 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone?
1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone has a molecular weight of 289.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[4-[hydroxy(methylamino)methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 82540238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).