3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal

C15H21NO — CID 117334946

IUPAC3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C15H21NO/c1-13(8-11-17)15-6-4-14(5-7-15)12-16-9-2-3-10-16/h4-7,11,13H,2-3,8-10,12H2,1H3
InChIKeyMTGNXVLJUBKYBO-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal

3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal (PubChem CID 117334946) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
PubChem CID117334946
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C15H21NO/c1-13(8-11-17)15-6-4-14(5-7-15)12-16-9-2-3-10-16/h4-7,11,13H,2-3,8-10,12H2,1H3
InChIKeyMTGNXVLJUBKYBO-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.97
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

N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 105346444
3-[4-(piperidin-1-ylmethyl)phenyl]butan-1-amine
CID 117368922
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
N-ethyl-2-[4-[(4-methylazepan-1-yl)methyl]phenyl]propan-1-amine
CID 105347715
3-(4-iodophenyl)butanal
CID 101197273
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
CID 89239415
1-[(4-methylphenyl)methyl]azepane
CID 3951815
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
(2R)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]propan-1-ol
CID 124510585
3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
CID 83962751

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal?
The IUPAC name of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal (CID 117334946) is 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal.
What is the SMILES notation for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal?
The canonical SMILES for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal is CC(CC=O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal?
The InChIKey is MTGNXVLJUBKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13(8-11-17)15-6-4-14(5-7-15)12-16-9-2-3-10-16/h4-7,11,13H,2-3,8-10,12H2,1H3.
What are the key properties of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal?
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal has a molecular weight of 231.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal is sourced from PubChem (CID 117334946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).