(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine

C14H22N2O — CID 120845778

IUPAC(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(CN2CCN[C@@H](C)C2)ccc1C
InChIInChI=1S/C14H22N2O/c1-11-4-5-13(8-14(11)17-3)10-16-7-6-15-12(2)9-16/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyUTWDKIXRFQKHFY-LBPRGKRZSA-N
MW234.34 g/mol
LogP1.80
Rot. Bonds3

About (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine

(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine (PubChem CID 120845778) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
PubChem CID120845778
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
SMILESCOc1cc(CN2CCN[C@@H](C)C2)ccc1C
InChIInChI=1S/C14H22N2O/c1-11-4-5-13(8-14(11)17-3)10-16-7-6-15-12(2)9-16/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyUTWDKIXRFQKHFY-LBPRGKRZSA-N
XLogP1.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
1-[(3-methoxy-4-methylphenyl)methyl]-3,5-dimethylpiperazine
CID 120839930
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methylpiperazine
CID 65416136
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine (CID 120845778) is (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine is COc1cc(CN2CCN[C@@H](C)C2)ccc1C.
What is the InChIKey of (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine?
The InChIKey is UTWDKIXRFQKHFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O/c1-11-4-5-13(8-14(11)17-3)10-16-7-6-15-12(2)9-16/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine?
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine has a molecular weight of 234.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 120845778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).