1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine

C17H20ClN3 — CID 105067246

IUPAC1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(c2cnccc2CCl)C(c2ccccc2)C1
InChIInChI=1S/C17H20ClN3/c1-20-9-10-21(16-12-19-8-7-15(16)11-18)17(13-20)14-5-3-2-4-6-14/h2-8,12,17H,9-11,13H2,1H3
InChIKeyYJNRJUPFYPTTFH-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine

1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine (PubChem CID 105067246) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine
PubChem CID105067246
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(c2cnccc2CCl)C(c2ccccc2)C1
InChIInChI=1S/C17H20ClN3/c1-20-9-10-21(16-12-19-8-7-15(16)11-18)17(13-20)14-5-3-2-4-6-14/h2-8,12,17H,9-11,13H2,1H3
InChIKeyYJNRJUPFYPTTFH-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine
CID 61257187
2-(chloromethyl)-6-(4-methyl-2-phenylpiperazin-1-yl)pyrazine
CID 66466632
1-[2-(chloromethyl)-4-pyridinyl]-4-methyl-2-phenylpiperazine
CID 61257188
4-[4-(chloromethyl)-3-pyridinyl]-1,2,6-trimethylpiperazine
CID 105067542
2-fluoro-6-(4-methyl-2-phenylpiperazin-1-yl)aniline
CID 60783031
4-(chloromethyl)-3-(2,3-dimethylpiperidin-1-yl)pyridine
CID 105067424
2,5-dichloro-4-(4-methyl-2-phenylpiperazin-1-yl)pyrimidine
CID 79639316
N-methyl-5-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-amine
CID 104531998
(4-methyl-2-phenylpiperazin-1-yl)-pyrazin-2-ylmethanone
CID 51251944
1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
CID 105067248
(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727745
4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline
CID 65341789

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine?
The IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine (CID 105067246) is 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine.
What is the SMILES notation for 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine?
The canonical SMILES for 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine is CN1CCN(c2cnccc2CCl)C(c2ccccc2)C1.
What is the InChIKey of 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine?
The InChIKey is YJNRJUPFYPTTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-20-9-10-21(16-12-19-8-7-15(16)11-18)17(13-20)14-5-3-2-4-6-14/h2-8,12,17H,9-11,13H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine?
1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine has a molecular weight of 301.82 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine is sourced from PubChem (CID 105067246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).