1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine

C21H23N — CID 167080839

IUPAC1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
SMILESC#Cc1ccc(CN2CCCC(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H23N/c1-3-18-8-10-19(11-9-18)15-22-14-4-5-21(16-22)20-12-6-17(2)7-13-20/h1,6-13,21H,4-5,14-16H2,2H3
InChIKeyKXKJNDHLQLLBHC-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.36
Rot. Bonds3

About 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine

1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine (PubChem CID 167080839) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine.

Molecular Properties

Compound Name1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
PubChem CID167080839
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
SMILESC#Cc1ccc(CN2CCCC(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H23N/c1-3-18-8-10-19(11-9-18)15-22-14-4-5-21(16-22)20-12-6-17(2)7-13-20/h1,6-13,21H,4-5,14-16H2,2H3
InChIKeyKXKJNDHLQLLBHC-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.36
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

(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
1-[(4-methylphenyl)methyl]azepane
CID 3951815
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
1-(cyclopentylmethyl)-3-[4-(4-methylphenyl)phenyl]piperidine
CID 155742728
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(4-methylphenyl)piperidine
CID 167080866
1-[(4-methylsulfanylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]piperidine
CID 167080859
3-(4-methylphenyl)piperidin-1-amine
CID 83530745

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine?
The IUPAC name of 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine (CID 167080839) is 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine.
What is the SMILES notation for 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine?
The canonical SMILES for 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine is C#Cc1ccc(CN2CCCC(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine?
The InChIKey is KXKJNDHLQLLBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-3-18-8-10-19(11-9-18)15-22-14-4-5-21(16-22)20-12-6-17(2)7-13-20/h1,6-13,21H,4-5,14-16H2,2H3.
What are the key properties of 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine?
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine has a molecular weight of 289.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine is sourced from PubChem (CID 167080839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).