N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine

C17H24N2 — CID 141072030

IUPACN-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cccc(C#CCCN2CCCCC2)c1
InChIInChI=1S/C17H24N2/c1-18-15-17-10-7-9-16(14-17)8-3-6-13-19-11-4-2-5-12-19/h7,9-10,14,18H,2,4-6,11-13,15H2,1H3
InChIKeyQDEOGWJDORZGOE-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.63
Rot. Bonds4

About N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine

N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine (PubChem CID 141072030) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
PubChem CID141072030
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cccc(C#CCCN2CCCCC2)c1
InChIInChI=1S/C17H24N2/c1-18-15-17-10-7-9-16(14-17)8-3-6-13-19-11-4-2-5-12-19/h7,9-10,14,18H,2,4-6,11-13,15H2,1H3
InChIKeyQDEOGWJDORZGOE-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine (CID 141072030) is N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine is CNCc1cccc(C#CCCN2CCCCC2)c1.
What is the InChIKey of N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The InChIKey is QDEOGWJDORZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-18-15-17-10-7-9-16(14-17)8-3-6-13-19-11-4-2-5-12-19/h7,9-10,14,18H,2,4-6,11-13,15H2,1H3.
What are the key properties of N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine has a molecular weight of 256.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine is sourced from PubChem (CID 141072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).