1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine

C16H25N3 — CID 22689612

IUPAC1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(C[C@@H]3CCCN3)CC2)c1
InChIInChI=1S/C16H25N3/c1-14-4-2-6-16(12-14)19-10-8-18(9-11-19)13-15-5-3-7-17-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyPEJQJXYXVDRDDM-HNNXBMFYSA-N
MW259.40 g/mol
LogP1.87
Rot. Bonds3

About 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine

1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine (PubChem CID 22689612) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
PubChem CID22689612
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(C[C@@H]3CCCN3)CC2)c1
InChIInChI=1S/C16H25N3/c1-14-4-2-6-16(12-14)19-10-8-18(9-11-19)13-15-5-3-7-17-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3/t15-/m0/s1
InChIKeyPEJQJXYXVDRDDM-HNNXBMFYSA-N
XLogP1.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-4-(3-pyrrolidin-2-ylpropyl)piperazine
CID 62479760
3-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrrolidin-2-ylmethyl)propanamide;dihydrochloride
CID 119513309
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
1-(2-chlorophenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 93022446
1-(3-chlorophenyl)-4-[(4-methylpiperidin-2-yl)methyl]piperazine
CID 114421147
1-(2-fluorophenyl)-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 93355113
1-(3-methylphenyl)-4-(2-piperidin-4-ylethyl)piperazine;dihydrochloride
CID 120663604
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
2-[2-(3-methylphenoxy)ethyl]pyrrolidine
CID 23339440
[4-(3-methylphenyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 18073007
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
1-[[(2S)-pyrrolidin-2-yl]methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 164916943

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine (CID 22689612) is 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine is Cc1cccc(N2CCN(C[C@@H]3CCCN3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine?
The InChIKey is PEJQJXYXVDRDDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3/c1-14-4-2-6-16(12-14)19-10-8-18(9-11-19)13-15-5-3-7-17-15/h2,4,6,12,15,17H,3,5,7-11,13H2,1H3/t15-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine?
1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine has a molecular weight of 259.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine is sourced from PubChem (CID 22689612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).