4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline

C19H25N3 — CID 22751185

IUPAC4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
SMILESCc1cccc(N2CCN(CCc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C19H25N3/c1-16-3-2-4-19(15-16)22-13-11-21(12-14-22)10-9-17-5-7-18(20)8-6-17/h2-8,15H,9-14,20H2,1H3
InChIKeyKTFXKKUOMGAECV-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline

4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline (PubChem CID 22751185) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
PubChem CID22751185
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
SMILESCc1cccc(N2CCN(CCc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C19H25N3/c1-16-3-2-4-19(15-16)22-13-11-21(12-14-22)10-9-17-5-7-18(20)8-6-17/h2-8,15H,9-14,20H2,1H3
InChIKeyKTFXKKUOMGAECV-UHFFFAOYSA-N
XLogP2.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.94
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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Related Compounds

1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline
CID 60892068
5-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one
CID 23048808
1-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]cyclobutan-1-amine
CID 79844062
N',N'-dimethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 62573769
4-methyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-1,3-oxazole
CID 22762519
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 18070769
2-ethyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-1-amine
CID 81080109
3-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]aniline
CID 63262779
1-amino-2-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ol
CID 64818966

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline?
The IUPAC name of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline (CID 22751185) is 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline is Cc1cccc(N2CCN(CCc3ccc(N)cc3)CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline?
The InChIKey is KTFXKKUOMGAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-16-3-2-4-19(15-16)22-13-11-21(12-14-22)10-9-17-5-7-18(20)8-6-17/h2-8,15H,9-14,20H2,1H3.
What are the key properties of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline?
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline has a molecular weight of 295.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline is sourced from PubChem (CID 22751185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).