4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde

C14H19NO2 — CID 112626083

IUPAC4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1C=O
InChIInChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3
InChIKeyFXPVEMGVZZGYOB-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.01
Rot. Bonds3

About 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde (PubChem CID 112626083) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
PubChem CID112626083
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1C=O
InChIInChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3
InChIKeyFXPVEMGVZZGYOB-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.01
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

1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
1-(4-formyl-3-methylphenyl)-N-methylpiperidine-3-carboxamide
CID 103196506
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942840
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626097
1-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112625956
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzaldehyde
CID 66392125
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 104638980
2-methyl-4-(4-propylpiperazin-1-yl)benzaldehyde
CID 55038619
4-(4-propan-2-ylpiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 103497692

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde (CID 112626083) is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde is Cc1cc(N2CCC(C(C)O)C2)ccc1C=O.
What is the InChIKey of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
The InChIKey is FXPVEMGVZZGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-7-14(4-3-13(10)9-16)15-6-5-12(8-15)11(2)17/h3-4,7,9,11-12,17H,5-6,8H2,1-2H3.
What are the key properties of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde?
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde has a molecular weight of 233.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 112626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).