3-[(3S)-1-benzylpiperidin-3-yl]propanal

C15H21NO — CID 129365350

IUPAC3-[(3S)-1-benzylpiperidin-3-yl]propanal
SMILESO=CCC[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,11,15H,4-5,8-10,12-13H2/t15-/m0/s1
InChIKeyQEIHOCXNVUKYDB-HNNXBMFYSA-N
MW231.34 g/mol
LogP2.88
Rot. Bonds5

About 3-[(3S)-1-benzylpiperidin-3-yl]propanal

3-[(3S)-1-benzylpiperidin-3-yl]propanal (PubChem CID 129365350) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(3S)-1-benzylpiperidin-3-yl]propanal.

Molecular Properties

Compound Name3-[(3S)-1-benzylpiperidin-3-yl]propanal
PubChem CID129365350
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[(3S)-1-benzylpiperidin-3-yl]propanal
SMILESO=CCC[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,11,15H,4-5,8-10,12-13H2/t15-/m0/s1
InChIKeyQEIHOCXNVUKYDB-HNNXBMFYSA-N
XLogP2.88
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 ≤ 52.88
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

3-(1-benzylazetidin-3-yl)propanal
CID 83908522
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
(1-benzylazepan-3-yl)methanamine
CID 15718476
1-(1-benzylpiperidin-3-yl)-3-methylbutan-2-amine
CID 83982592
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
1-benzylazepane-3-carbaldehyde
CID 83910081
1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
CID 51598828
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-benzylpiperidin-3-yl]propanal?
The IUPAC name of 3-[(3S)-1-benzylpiperidin-3-yl]propanal (CID 129365350) is 3-[(3S)-1-benzylpiperidin-3-yl]propanal.
What is the SMILES notation for 3-[(3S)-1-benzylpiperidin-3-yl]propanal?
The canonical SMILES for 3-[(3S)-1-benzylpiperidin-3-yl]propanal is O=CCC[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[(3S)-1-benzylpiperidin-3-yl]propanal?
The InChIKey is QEIHOCXNVUKYDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO/c17-11-5-9-15-8-4-10-16(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,11,15H,4-5,8-10,12-13H2/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-benzylpiperidin-3-yl]propanal?
3-[(3S)-1-benzylpiperidin-3-yl]propanal has a molecular weight of 231.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-benzylpiperidin-3-yl]propanal is sourced from PubChem (CID 129365350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).