(3S)-3-(3-ethynylphenyl)-1-propylpiperidine

C16H21N — CID 10242850

IUPAC(3S)-3-(3-ethynylphenyl)-1-propylpiperidine
SMILESC#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIInChI=1S/C16H21N/c1-3-10-17-11-6-9-16(13-17)15-8-5-7-14(4-2)12-15/h2,5,7-8,12,16H,3,6,9-11,13H2,1H3/t16-/m1/s1
InChIKeyPGAXGWGBGVJKJG-MRXNPFEDSA-N
MW227.35 g/mol
LogP3.26
Rot. Bonds3

About (3S)-3-(3-ethynylphenyl)-1-propylpiperidine

(3S)-3-(3-ethynylphenyl)-1-propylpiperidine (PubChem CID 10242850) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3S)-3-(3-ethynylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name(3S)-3-(3-ethynylphenyl)-1-propylpiperidine
PubChem CID10242850
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3S)-3-(3-ethynylphenyl)-1-propylpiperidine
SMILESC#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIInChI=1S/C16H21N/c1-3-10-17-11-6-9-16(13-17)15-8-5-7-14(4-2)12-15/h2,5,7-8,12,16H,3,6,9-11,13H2,1H3/t16-/m1/s1
InChIKeyPGAXGWGBGVJKJG-MRXNPFEDSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Selegiline
CID 26757
Fenpropidin
CID 91694
(+-)-Selegiline
CID 5195
Fenpiprane
CID 197785
Piperidine, 1-(2-phenylethyl)-
CID 9513
Diphemanil
CID 6127
3,3-diphenyl-N-dimethylpropylamine
CID 151221
3-(3-cyanophenyl)-N-n-propylpiperidine
CID 5119
4-Phenyl-1-(4-phenylbutyl)piperidine
CID 3035672
(+)-Selegiline
CID 199605
Pimetine
CID 21091
1-(3-Phenyl-2-propyn-1-yl)piperidine
CID 200711

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-ethynylphenyl)-1-propylpiperidine?
The IUPAC name of (3S)-3-(3-ethynylphenyl)-1-propylpiperidine (CID 10242850) is (3S)-3-(3-ethynylphenyl)-1-propylpiperidine.
What is the SMILES notation for (3S)-3-(3-ethynylphenyl)-1-propylpiperidine?
The canonical SMILES for (3S)-3-(3-ethynylphenyl)-1-propylpiperidine is C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1.
What is the InChIKey of (3S)-3-(3-ethynylphenyl)-1-propylpiperidine?
The InChIKey is PGAXGWGBGVJKJG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N/c1-3-10-17-11-6-9-16(13-17)15-8-5-7-14(4-2)12-15/h2,5,7-8,12,16H,3,6,9-11,13H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-3-(3-ethynylphenyl)-1-propylpiperidine?
(3S)-3-(3-ethynylphenyl)-1-propylpiperidine has a molecular weight of 227.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-ethynylphenyl)-1-propylpiperidine is sourced from PubChem (CID 10242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).