N-[3-(4-benzylpiperidin-1-yl)propyl]aniline

C21H28N2 — CID 5275755

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]aniline
SMILESc1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2/c1-3-8-19(9-4-1)18-20-12-16-23(17-13-20)15-7-14-22-21-10-5-2-6-11-21/h1-6,8-11,20,22H,7,12-18H2
InChIKeyVCZZXNSXUCQTGH-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.44
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]aniline

N-[3-(4-benzylpiperidin-1-yl)propyl]aniline (PubChem CID 5275755) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]aniline
PubChem CID5275755
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]aniline
SMILESc1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2/c1-3-8-19(9-4-1)18-20-12-16-23(17-13-20)15-7-14-22-21-10-5-2-6-11-21/h1-6,8-11,20,22H,7,12-18H2
InChIKeyVCZZXNSXUCQTGH-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]aniline?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]aniline (CID 5275755) is N-[3-(4-benzylpiperidin-1-yl)propyl]aniline.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]aniline?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]aniline is c1ccc(CC2CCN(CCCNc3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]aniline?
The InChIKey is VCZZXNSXUCQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-3-8-19(9-4-1)18-20-12-16-23(17-13-20)15-7-14-22-21-10-5-2-6-11-21/h1-6,8-11,20,22H,7,12-18H2.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]aniline?
N-[3-(4-benzylpiperidin-1-yl)propyl]aniline has a molecular weight of 308.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]aniline is sourced from PubChem (CID 5275755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).