5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde

C16H17NO2 — CID 89357003

IUPAC5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde
SMILESCN(C)c1ccc(-c2ccc(CO)c(C=O)c2)cc1
InChIInChI=1S/C16H17NO2/c1-17(2)16-7-5-12(6-8-16)13-3-4-14(10-18)15(9-13)11-19/h3-9,11,18H,10H2,1-2H3
InChIKeyCAHCYMBECVJHMA-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.72
Rot. Bonds4

About 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde

5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde (PubChem CID 89357003) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde
PubChem CID89357003
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde
SMILESCN(C)c1ccc(-c2ccc(CO)c(C=O)c2)cc1
InChIInChI=1S/C16H17NO2/c1-17(2)16-7-5-12(6-8-16)13-3-4-14(10-18)15(9-13)11-19/h3-9,11,18H,10H2,1-2H3
InChIKeyCAHCYMBECVJHMA-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 1-[4-(dimethylamino)phenyl]-2-hydroxy-2-phenyl-
CID 95446
2-[4-(Dimethylamino)phenyl]-2-hydroxy-1-phenylethanone
CID 590628
3''-Tert-butyl-4''-diethylamino-4'-(3-hydroxypropyl)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11525429
4-[3-[3-Tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 11598466
7-[2-[4-(Dimethylamino)phenyl]ethynyl]-3-(3-hydroxypropyl)isochromen-1-one
CID 44142297
7-[2-[4-(Dimethylamino)phenyl]ethynyl]-3-(2-hydroxyethyl)isocoumarin
CID 44142302
[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 44561921
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid
CID 52936701
2-[4-[(4-methyl-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162654469
3-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254999
3''-Tert-butyl-4''-diethylamino-4'-(2,3-dihydroxypropyl)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11561969
4-[3-[4-[Acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
CID 11569084

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde (CID 89357003) is 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde is CN(C)c1ccc(-c2ccc(CO)c(C=O)c2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde?
The InChIKey is CAHCYMBECVJHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-17(2)16-7-5-12(6-8-16)13-3-4-14(10-18)15(9-13)11-19/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde?
5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde has a molecular weight of 255.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-2-(hydroxymethyl)benzaldehyde is sourced from PubChem (CID 89357003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).