[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate

C16H17NO3 — CID 118525315

IUPAC[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
SMILESCN(C)c1cccc(OC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C16H17NO3/c1-17(2)14-4-3-5-15(10-14)20-16(19)13-8-6-12(11-18)7-9-13/h3-10,18H,11H2,1-2H3
InChIKeyYXYJGXWNATUZGX-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.46
Rot. Bonds4

About [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate

[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate (PubChem CID 118525315) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
PubChem CID118525315
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
SMILESCN(C)c1cccc(OC(=O)c2ccc(CO)cc2)c1
InChIInChI=1S/C16H17NO3/c1-17(2)14-4-3-5-15(10-14)20-16(19)13-8-6-12(11-18)7-9-13/h3-10,18H,11H2,1-2H3
InChIKeyYXYJGXWNATUZGX-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylamino)phenyl] carbamate
CID 23622089
3-(dimethylamino)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231911
[3-(dimethylamino)phenyl] N-benzyl-N-methylcarbamate
CID 13371954
[4-[3-(dimethylamino)phenyl]phenyl]methanol
CID 142804587
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
[3-chloro-4-[3-(dimethylamino)phenoxy]phenyl]methanol
CID 81152356
[4-[3-(dimethylamino)phenoxy]-3-nitrophenyl]methanol
CID 61230213
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
chloro 4-(hydroxymethyl)benzoate
CID 174742184

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate (CID 118525315) is [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate is CN(C)c1cccc(OC(=O)c2ccc(CO)cc2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate?
The InChIKey is YXYJGXWNATUZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-17(2)14-4-3-5-15(10-14)20-16(19)13-8-6-12(11-18)7-9-13/h3-10,18H,11H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate?
[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 118525315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).