4-[(4-benzylpiperazin-1-yl)methyl]aniline

C18H23N3 — CID 18005713

IUPAC4-[(4-benzylpiperazin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15,19H2
InChIKeyNQGOTIAYUKPHTA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.59
Rot. Bonds4

About 4-[(4-benzylpiperazin-1-yl)methyl]aniline

4-[(4-benzylpiperazin-1-yl)methyl]aniline (PubChem CID 18005713) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)methyl]aniline
PubChem CID18005713
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-[(4-benzylpiperazin-1-yl)methyl]aniline
SMILESNc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15,19H2
InChIKeyNQGOTIAYUKPHTA-UHFFFAOYSA-N
XLogP2.59
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)methyl]aniline?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)methyl]aniline (CID 18005713) is 4-[(4-benzylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)methyl]aniline is Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)methyl]aniline?
The InChIKey is NQGOTIAYUKPHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15,19H2.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)methyl]aniline?
4-[(4-benzylpiperazin-1-yl)methyl]aniline has a molecular weight of 281.40 g/mol, XLogP of 2.59, 4 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)methyl]aniline is sourced from PubChem (CID 18005713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).