N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine

C20H30N2 — CID 10214918

IUPACN,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine
SMILESCCN(CC)CCC#Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H30N2/c1-3-21(4-2)15-9-6-10-19-11-13-20(14-12-19)18-22-16-7-5-8-17-22/h11-14H,3-5,7-9,15-18H2,1-2H3
InChIKeyPTFIENMCHFMYSY-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.76
Rot. Bonds6

About N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine

N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine (PubChem CID 10214918) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine
PubChem CID10214918
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC NameN,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine
SMILESCCN(CC)CCC#Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C20H30N2/c1-3-21(4-2)15-9-6-10-19-11-13-20(14-12-19)18-22-16-7-5-8-17-22/h11-14H,3-5,7-9,15-18H2,1-2H3
InChIKeyPTFIENMCHFMYSY-UHFFFAOYSA-N
XLogP3.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
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,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine?
The IUPAC name of N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine (CID 10214918) is N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine.
What is the SMILES notation for N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine?
The canonical SMILES for N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine is CCN(CC)CCC#Cc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine?
The InChIKey is PTFIENMCHFMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-3-21(4-2)15-9-6-10-19-11-13-20(14-12-19)18-22-16-7-5-8-17-22/h11-14H,3-5,7-9,15-18H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine?
N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine has a molecular weight of 298.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(piperidin-1-ylmethyl)phenyl]but-3-yn-1-amine is sourced from PubChem (CID 10214918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).