4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline

C18H23N3 — CID 21331844

IUPAC4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
SMILESCc1ccc(N2CCN(Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C18H23N3/c1-15-2-8-18(9-3-15)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14,19H2,1H3
InChIKeyYLXLDNSQBIIHCK-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.90
Rot. Bonds3

About 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline (PubChem CID 21331844) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
PubChem CID21331844
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
SMILESCc1ccc(N2CCN(Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C18H23N3/c1-15-2-8-18(9-3-15)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14,19H2,1H3
InChIKeyYLXLDNSQBIIHCK-UHFFFAOYSA-N
XLogP2.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(4-methylphenyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline (CID 21331844) is 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline is Cc1ccc(N2CCN(Cc3ccc(N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline?
The InChIKey is YLXLDNSQBIIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-15-2-8-18(9-3-15)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14,19H2,1H3.
What are the key properties of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline?
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline has a molecular weight of 281.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 21331844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).