1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine

C16H21N3 — CID 19958485

IUPAC1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
SMILESCc1ccc(N2CCN(Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C16H21N3/c1-14-2-4-16(5-3-14)19-10-8-18(9-11-19)13-15-6-7-17-12-15/h2-7,12,17H,8-11,13H2,1H3
InChIKeyDHRZQBVJZUQOKK-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine

1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine (PubChem CID 19958485) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
PubChem CID19958485
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
SMILESCc1ccc(N2CCN(Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C16H21N3/c1-14-2-4-16(5-3-14)19-10-8-18(9-11-19)13-15-6-7-17-12-15/h2-7,12,17H,8-11,13H2,1H3
InChIKeyDHRZQBVJZUQOKK-UHFFFAOYSA-N
XLogP2.65
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
1-(4-methylphenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 171622315
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
1-[(4-methylfuran-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 22762590
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 6456260
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine (CID 19958485) is 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine is Cc1ccc(N2CCN(Cc3cc[nH]c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine?
The InChIKey is DHRZQBVJZUQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-14-2-4-16(5-3-14)19-10-8-18(9-11-19)13-15-6-7-17-12-15/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine?
1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine has a molecular weight of 255.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine is sourced from PubChem (CID 19958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).