4-(4-benzylpiperazin-1-yl)aniline

C17H21N3 — CID 737259

IUPAC4-(4-benzylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H21N3/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14,18H2
InChIKeyPZWVVLZWQWIEAV-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.59
Rot. Bonds3

About 4-(4-benzylpiperazin-1-yl)aniline

4-(4-benzylpiperazin-1-yl)aniline (PubChem CID 737259) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)aniline
PubChem CID737259
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name4-(4-benzylpiperazin-1-yl)aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H21N3/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14,18H2
InChIKeyPZWVVLZWQWIEAV-UHFFFAOYSA-N
XLogP2.59
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)aniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)aniline (CID 737259) is 4-(4-benzylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)aniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)aniline is Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)aniline?
The InChIKey is PZWVVLZWQWIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14,18H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)aniline?
4-(4-benzylpiperazin-1-yl)aniline has a molecular weight of 267.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)aniline is sourced from PubChem (CID 737259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).