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

C17H20ClN3 — CID 61257187

IUPAC1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(c2ncccc2CCl)C(c2ccccc2)C1
InChIInChI=1S/C17H20ClN3/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3
InChIKeyINGOSLBQCARYQC-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.31
Rot. Bonds3

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

1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine (PubChem CID 61257187) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine
PubChem CID61257187
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(c2ncccc2CCl)C(c2ccccc2)C1
InChIInChI=1S/C17H20ClN3/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3
InChIKeyINGOSLBQCARYQC-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

[2-(4-methyl-2-phenylpiperazin-1-yl)-3-pyridinyl]methyl acetate
CID 132577925
[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 24744055
1-[4-(chloromethyl)-3-pyridinyl]-4-methyl-2-phenylpiperazine
CID 105067246
1-[2-(chloromethyl)-4-pyridinyl]-4-methyl-2-phenylpiperazine
CID 61257188
2,5-dichloro-4-(4-methyl-2-phenylpiperazin-1-yl)pyrimidine
CID 79639316
2-(chloromethyl)-6-(4-methyl-2-phenylpiperazin-1-yl)pyrazine
CID 66466632
9,10,13-trimethyl-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraene
CID 143181782
1-methyl-3-(4-methyl-2-phenylpiperazin-1-yl)pyrazol-4-amine
CID 103077821
1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319793
6-methyl-2-(4-methyl-2-phenylpiperazin-1-yl)pyridin-3-amine
CID 81134069
3-(chloromethyl)-2-(4-ethylpiperidin-1-yl)pyridine
CID 61421741
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-14-one
CID 25156465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine?
The IUPAC name of 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine (CID 61257187) is 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine.
What is the SMILES notation for 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine?
The canonical SMILES for 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine is CN1CCN(c2ncccc2CCl)C(c2ccccc2)C1.
What is the InChIKey of 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine?
The InChIKey is INGOSLBQCARYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine?
1-[3-(chloromethyl)-2-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-[3-(chloromethyl)-2-pyridinyl]-4-methyl-2-phenylpiperazine is sourced from PubChem (CID 61257187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).