(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine

C11H16ClN3 — CID 104976962

IUPAC(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Cl)n2)CCN1
InChIInChI=1S/C11H16ClN3/c1-9-7-15(6-5-13-9)8-10-3-2-4-11(12)14-10/h2-4,9,13H,5-8H2,1H3/t9-/m0/s1
InChIKeyXPQQDVJRBJVFFV-VIFPVBQESA-N
MW225.72 g/mol
LogP1.53
Rot. Bonds2

About (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine

(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine (PubChem CID 104976962) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
PubChem CID104976962
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Cl)n2)CCN1
InChIInChI=1S/C11H16ClN3/c1-9-7-15(6-5-13-9)8-10-3-2-4-11(12)14-10/h2-4,9,13H,5-8H2,1H3/t9-/m0/s1
InChIKeyXPQQDVJRBJVFFV-VIFPVBQESA-N
XLogP1.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 104975601
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264
(3R)-1-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975727
2-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]pyrimidine
CID 97163267
2-chloro-5-[[(3R)-3-methylpiperazin-1-yl]methyl]pyrazine
CID 103055291
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
(3R)-1-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975594
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64948769
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
2-chloro-6-(piperidin-1-ylmethyl)pyridine
CID 13388686

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine (CID 104976962) is (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine is C[C@H]1CN(Cc2cccc(Cl)n2)CCN1.
What is the InChIKey of (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine?
The InChIKey is XPQQDVJRBJVFFV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClN3/c1-9-7-15(6-5-13-9)8-10-3-2-4-11(12)14-10/h2-4,9,13H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine?
(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine has a molecular weight of 225.72 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 104976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).