3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde

C21H23NO2 — CID 166004450

IUPAC3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde
SMILESCOc1c(-c2ccccc2C2CC2)ccc(C2CCNC2)c1C=O
InChIInChI=1S/C21H23NO2/c1-24-21-19(18-5-3-2-4-16(18)14-6-7-14)9-8-17(20(21)13-23)15-10-11-22-12-15/h2-5,8-9,13-15,22H,6-7,10-12H2,1H3
InChIKeyXRZZHNIPYNXQOE-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.13
Rot. Bonds5

About 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde

3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde (PubChem CID 166004450) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde.

Molecular Properties

Compound Name3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde
PubChem CID166004450
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde
SMILESCOc1c(-c2ccccc2C2CC2)ccc(C2CCNC2)c1C=O
InChIInChI=1S/C21H23NO2/c1-24-21-19(18-5-3-2-4-16(18)14-6-7-14)9-8-17(20(21)13-23)15-10-11-22-12-15/h2-5,8-9,13-15,22H,6-7,10-12H2,1H3
InChIKeyXRZZHNIPYNXQOE-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.13
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

3-(3-methoxy-2,4-dimethylphenyl)pyrrolidine
CID 117293921
3-(3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 84686824
3-[2-(3,4-dimethylphenyl)phenyl]pyrrolidine
CID 46205703
3-(4-methylnaphthalen-1-yl)pyrrolidine
CID 70971659
4-[2-(4-methoxyphenyl)phenyl]piperidine
CID 86226215
3-(2-bromo-3-methoxyphenyl)pyrrolidine
CID 83730898
2-methoxy-3-piperidin-3-ylaniline
CID 174616983
(3R)-3-[2-(4-tert-butylphenyl)phenyl]pyrrolidine
CID 143821603
3-[2,3-dimethoxy-4-(methoxymethyl)phenyl]pyrrolidine
CID 117381710
4-(2-methoxyphenyl)piperidine
CID 544738
3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine;hydrochloride
CID 169498562
3-methyl-2-pyrrolidin-3-ylbenzaldehyde
CID 87618277

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde?
The IUPAC name of 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde (CID 166004450) is 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde.
What is the SMILES notation for 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde?
The canonical SMILES for 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde is COc1c(-c2ccccc2C2CC2)ccc(C2CCNC2)c1C=O.
What is the InChIKey of 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde?
The InChIKey is XRZZHNIPYNXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-21-19(18-5-3-2-4-16(18)14-6-7-14)9-8-17(20(21)13-23)15-10-11-22-12-15/h2-5,8-9,13-15,22H,6-7,10-12H2,1H3.
What are the key properties of 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde?
3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde has a molecular weight of 321.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylphenyl)-2-methoxy-6-pyrrolidin-3-ylbenzaldehyde is sourced from PubChem (CID 166004450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).