(3S)-1-benzyl-3-methylpiperazine;hydrochloride

C12H19ClN2 — CID 52982949

IUPAC(3S)-1-benzyl-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(Cc2ccccc2)CCN1.Cl
InChIInChI=1S/C12H18N2.ClH/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12;/h2-6,11,13H,7-10H2,1H3;1H/t11-;/m0./s1
InChIKeyOTGMFHMWEOEDNN-MERQFXBCSA-N
MW226.75 g/mol
LogP1.90
Rot. Bonds2

About (3S)-1-benzyl-3-methylpiperazine;hydrochloride

(3S)-1-benzyl-3-methylpiperazine;hydrochloride (PubChem CID 52982949) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methylpiperazine;hydrochloride
PubChem CID52982949
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name(3S)-1-benzyl-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(Cc2ccccc2)CCN1.Cl
InChIInChI=1S/C12H18N2.ClH/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12;/h2-6,11,13H,7-10H2,1H3;1H/t11-;/m0./s1
InChIKeyOTGMFHMWEOEDNN-MERQFXBCSA-N
XLogP1.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-3-methyl-1-(2-phenylethyl)piperazine
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CID 64834386
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
(3R)-1-[(1-benzyltetrazol-5-yl)methyl]-3-methylpiperazine
CID 104975221
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 120615750

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methylpiperazine;hydrochloride?
The IUPAC name of (3S)-1-benzyl-3-methylpiperazine;hydrochloride (CID 52982949) is (3S)-1-benzyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for (3S)-1-benzyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for (3S)-1-benzyl-3-methylpiperazine;hydrochloride is C[C@H]1CN(Cc2ccccc2)CCN1.Cl.
What is the InChIKey of (3S)-1-benzyl-3-methylpiperazine;hydrochloride?
The InChIKey is OTGMFHMWEOEDNN-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18N2.ClH/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12;/h2-6,11,13H,7-10H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-benzyl-3-methylpiperazine;hydrochloride?
(3S)-1-benzyl-3-methylpiperazine;hydrochloride has a molecular weight of 226.75 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 52982949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).