1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine

C17H20ClN3 — CID 78845508

IUPAC1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H20ClN3/c1-14-4-5-16(18)11-17(14)21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyPNMOXPVBDOTYFV-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.37
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine

1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 78845508) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
PubChem CID78845508
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H20ClN3/c1-14-4-5-16(18)11-17(14)21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyPNMOXPVBDOTYFV-UHFFFAOYSA-N
XLogP3.37
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-(pyridin-4-ylmethyl)piperazine
CID 171130105
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
1-[(3-chlorophenyl)methyl]-4-(3-chloro-4-pyridinyl)piperazine
CID 133358248
1-[(1-benzyltetrazol-5-yl)methyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 1446129
6-chloro-1-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydroquinoxaline
CID 75451837
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-pyridin-4-yl-1,2-oxazole
CID 91844297
1-(5-chloro-2-methylphenyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 78828337
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171326651
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine (CID 78845508) is 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine is Cc1ccc(Cl)cc1N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is PNMOXPVBDOTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-14-4-5-16(18)11-17(14)21-9-7-20(8-10-21)13-15-3-2-6-19-12-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine?
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 301.82 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 78845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).