(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine

C13H20N2 — CID 95438756

IUPAC(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
SMILESCc1ccc(N2C[C@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C13H20N2/c1-10-4-6-13(7-5-10)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyCUWCOOULXGMIDG-RYUDHWBXSA-N
MW204.32 g/mol
LogP2.18
Rot. Bonds1

About (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine

(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine (PubChem CID 95438756) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
PubChem CID95438756
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine
SMILESCc1ccc(N2C[C@H](C)N[C@@H](C)C2)cc1
InChIInChI=1S/C13H20N2/c1-10-4-6-13(7-5-10)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyCUWCOOULXGMIDG-RYUDHWBXSA-N
XLogP2.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3,5-dimethylpiperazine
CID 22633049
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoic acid
CID 69043064
(3R,5S)-1-(6-tert-butyl-3-pyridinyl)-3,5-dimethylpiperazine
CID 135253699
8-cyclopropyl-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 170048881
(3aS,6aR)-5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 166093672
1-[4-(2-methoxyethoxy)phenyl]-3,5-dimethylpiperazine
CID 146327708
6-tert-butyl-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 142421850
6-(3,5-dimethylpiperazin-1-yl)-1,3-dimethylindole
CID 118913085
(3S,5R)-1-(3-bromo-4-chlorophenyl)-3,5-dimethylpiperazine;hydrochloride
CID 68961411
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine (CID 95438756) is (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine is Cc1ccc(N2C[C@H](C)N[C@@H](C)C2)cc1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine?
The InChIKey is CUWCOOULXGMIDG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N2/c1-10-4-6-13(7-5-10)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine?
(3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine has a molecular weight of 204.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-(4-methylphenyl)piperazine is sourced from PubChem (CID 95438756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).