[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine

C23H28N2 — CID 10759007

IUPAC[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
SMILESNCc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2/c24-19-23-11-6-10-21(18-23)9-4-5-14-25-15-12-22(13-16-25)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,18,22H,5,12-17,19,24H2
InChIKeyJRBBEWSIXBWGPM-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.84
Rot. Bonds5

About [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine

[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine (PubChem CID 10759007) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
PubChem CID10759007
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
SMILESNCc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2/c24-19-23-11-6-10-21(18-23)9-4-5-14-25-15-12-22(13-16-25)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,18,22H,5,12-17,19,24H2
InChIKeyJRBBEWSIXBWGPM-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
[3-[4-(4-benzylpiperidin-1-yl)but-3-ynyl]phenyl]methanamine
CID 150296953
4-phenyl-1-(4-phenylbut-3-ynyl)piperidine
CID 18427959
4-(4-benzylpiperidin-1-yl)but-2-yn-1-amine
CID 15329907
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
CID 10640185
4-[4-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]but-3-ynyl]morpholine
CID 20777024
3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline
CID 70079958
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 141072030
4-(4-benzylpiperidin-1-yl)but-2-yn-1-ol
CID 18621544

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine?
The IUPAC name of [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine (CID 10759007) is [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine.
What is the SMILES notation for [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine?
The canonical SMILES for [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine is NCc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine?
The InChIKey is JRBBEWSIXBWGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c24-19-23-11-6-10-21(18-23)9-4-5-14-25-15-12-22(13-16-25)17-20-7-2-1-3-8-20/h1-3,6-8,10-11,18,22H,5,12-17,19,24H2.
What are the key properties of [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine?
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine has a molecular weight of 332.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine is sourced from PubChem (CID 10759007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).