(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine

C16H24N2 — CID 156693653

IUPAC(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(Cc2cccc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C16H24N2/c1-12-9-18(10-13(2)17-12)11-14-4-3-5-16(8-14)15-6-7-15/h3-5,8,12-13,15,17H,6-7,9-11H2,1-2H3/t12-,13+
InChIKeyUBYOMFXGGMHKRX-BETUJISGSA-N
MW244.38 g/mol
LogP2.75
Rot. Bonds3

About (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine

(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine (PubChem CID 156693653) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine
PubChem CID156693653
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine
SMILESC[C@@H]1CN(Cc2cccc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C16H24N2/c1-12-9-18(10-13(2)17-12)11-14-4-3-5-16(8-14)15-6-7-15/h3-5,8,12-13,15,17H,6-7,9-11H2,1-2H3/t12-,13+
InChIKeyUBYOMFXGGMHKRX-BETUJISGSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine (CID 156693653) is (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine is C[C@@H]1CN(Cc2cccc(C3CC3)c2)C[C@H](C)N1.
What is the InChIKey of (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine?
The InChIKey is UBYOMFXGGMHKRX-BETUJISGSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-9-18(10-13(2)17-12)11-14-4-3-5-16(8-14)15-6-7-15/h3-5,8,12-13,15,17H,6-7,9-11H2,1-2H3/t12-,13+.
What are the key properties of (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine?
(3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine has a molecular weight of 244.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3-cyclopropylphenyl)methyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 156693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).