4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline

C21H24N2 — CID 10685959

IUPAC4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline
SMILESNc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2/c22-21-10-8-18(9-11-21)7-4-14-23-15-12-20(13-16-23)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,12-17,22H2
InChIKeyKSAODGRRVYJNHC-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.58
Rot. Bonds3

About 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline

4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline (PubChem CID 10685959) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline
PubChem CID10685959
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline
SMILESNc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2/c22-21-10-8-18(9-11-21)7-4-14-23-15-12-20(13-16-23)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,12-17,22H2
InChIKeyKSAODGRRVYJNHC-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline (CID 10685959) is 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline is Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline?
The InChIKey is KSAODGRRVYJNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c22-21-10-8-18(9-11-21)7-4-14-23-15-12-20(13-16-23)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,12-17,22H2.
What are the key properties of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline?
4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline has a molecular weight of 304.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]aniline is sourced from PubChem (CID 10685959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).