(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine

C11H16ClN3 — CID 82705581

IUPAC(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1ccnc(Cl)c1
InChIInChI=1S/C11H16ClN3/c1-9-7-13-4-5-15(9)8-10-2-3-14-11(12)6-10/h2-3,6,9,13H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyNHARCAHTUODPNK-VIFPVBQESA-N
MW225.72 g/mol
LogP1.53
Rot. Bonds2

About (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine

(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine (PubChem CID 82705581) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
PubChem CID82705581
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CNCCN1Cc1ccnc(Cl)c1
InChIInChI=1S/C11H16ClN3/c1-9-7-13-4-5-15(9)8-10-2-3-14-11(12)6-10/h2-3,6,9,13H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyNHARCAHTUODPNK-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

(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
1-[(2-bromo-4-pyridinyl)methyl]-2-methylpiperazine;hydrochloride
CID 71639563
1-[(4-chloro-2-pyridinyl)methyl]-2-methylpiperazine
CID 79255463
2-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]pyridine
CID 62471451
(2S)-1-[(3-chloro-4-methylphenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839112
(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine
CID 95656909
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylpiperazine;hydrochloride
CID 119916469
(2R)-1-[(6-iodo-3-pyridinyl)methyl]-2-methylpiperazine
CID 134406698
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 120839203
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine (CID 82705581) is (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine is C[C@H]1CNCCN1Cc1ccnc(Cl)c1.
What is the InChIKey of (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine?
The InChIKey is NHARCAHTUODPNK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClN3/c1-9-7-13-4-5-15(9)8-10-2-3-14-11(12)6-10/h2-3,6,9,13H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine?
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-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 (2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 82705581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).