3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal

C13H16ClNO — CID 117348231

IUPAC3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal
SMILESO=CCCc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c14-12-10-11(4-3-9-16)5-6-13(12)15-7-1-2-8-15/h5-6,9-10H,1-4,7-8H2
InChIKeyPGZZIBBYYWDKHQ-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.07
Rot. Bonds4

About 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal

3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal (PubChem CID 117348231) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal.

Molecular Properties

Compound Name3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal
PubChem CID117348231
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal
SMILESO=CCCc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c14-12-10-11(4-3-9-16)5-6-13(12)15-7-1-2-8-15/h5-6,9-10H,1-4,7-8H2
InChIKeyPGZZIBBYYWDKHQ-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-piperidin-1-ylphenyl)ethanamine
CID 3054967
3-(3-chloro-4-piperidin-1-ylphenyl)propanoic acid
CID 117423057
O-[2-(3-chloro-4-pyrrolidin-1-ylphenyl)ethyl]hydroxylamine
CID 117354257
2-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 81165988
N-(3-chloro-4-pyrrolidin-1-ylphenyl)formamide
CID 168654015
3-(5-methyl-2-piperidin-1-ylphenyl)propanal
CID 117335122
7-(3,4-dichlorophenyl)hept-4-enal
CID 90816214
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
3-(4-chloro-3-piperidin-1-ylphenyl)propanoic acid
CID 82514433
2-[(3-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperidine
CID 117447160
1-(2-chloro-4-fluorophenyl)piperidine
CID 174904360
4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide
CID 81151854

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal?
The IUPAC name of 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal (CID 117348231) is 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal.
What is the SMILES notation for 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal?
The canonical SMILES for 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal is O=CCCc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal?
The InChIKey is PGZZIBBYYWDKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-12-10-11(4-3-9-16)5-6-13(12)15-7-1-2-8-15/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal?
3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal has a molecular weight of 237.73 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyrrolidin-1-ylphenyl)propanal is sourced from PubChem (CID 117348231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).