2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde

C21H19NO3 — CID 87308004

IUPAC2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde
SMILESO=CC(Nc1cccc(CO)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c23-14-16-5-4-6-18(13-16)22-21(15-24)17-9-11-20(12-10-17)25-19-7-2-1-3-8-19/h1-13,15,21-23H,14H2
InChIKeyYQVKAOAGZPONPX-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.32
Rot. Bonds7

About 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde

2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde (PubChem CID 87308004) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde
PubChem CID87308004
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde
SMILESO=CC(Nc1cccc(CO)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c23-14-16-5-4-6-18(13-16)22-21(15-24)17-9-11-20(12-10-17)25-19-7-2-1-3-8-19/h1-13,15,21-23H,14H2
InChIKeyYQVKAOAGZPONPX-UHFFFAOYSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)anilino]-1-(4-phenoxyphenyl)ethanone
CID 67203134
3-phenoxybenzaldehyde;(3-phenoxyphenyl)methanol
CID 138731649
[3-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007308
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
[3-[1-[3-(difluoromethoxy)phenyl]ethylamino]phenyl]methanol
CID 43714977
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
[3-[1-(4-methylphenyl)propylamino]phenyl]methanol
CID 43715171
[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium
CID 58948118
[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenyl]urea
CID 43784748
(2R)-2-amino-3-hydroxy-N-[3-[4-(2-phenylethyl)phenoxy]phenyl]propanamide
CID 142479950
[3-[1-(2,5-dimethoxyphenyl)ethylamino]phenyl]methanol
CID 43715147
[3-[1-(2,4-dimethoxyphenyl)ethylamino]phenyl]methanol
CID 43715117

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde?
The IUPAC name of 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde (CID 87308004) is 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde is O=CC(Nc1cccc(CO)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde?
The InChIKey is YQVKAOAGZPONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-14-16-5-4-6-18(13-16)22-21(15-24)17-9-11-20(12-10-17)25-19-7-2-1-3-8-19/h1-13,15,21-23H,14H2.
What are the key properties of 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde?
2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde has a molecular weight of 333.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)anilino]-2-(4-phenoxyphenyl)acetaldehyde is sourced from PubChem (CID 87308004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).