(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine

C13H21N3 — CID 122509172

IUPAC(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine
SMILESC[C@@H]1CN(Nc2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C13H21N3/c1-11-9-16(10-12(2)15(11)3)14-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12+
InChIKeyGDEAIUWOIBEAST-TXEJJXNPSA-N
MW219.33 g/mol
LogP2.04
Rot. Bonds2

About (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine

(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine (PubChem CID 122509172) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine.

Molecular Properties

Compound Name(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine
PubChem CID122509172
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine
SMILESC[C@@H]1CN(Nc2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C13H21N3/c1-11-9-16(10-12(2)15(11)3)14-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12+
InChIKeyGDEAIUWOIBEAST-TXEJJXNPSA-N
XLogP2.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine?
The IUPAC name of (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine (CID 122509172) is (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine.
What is the SMILES notation for (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine?
The canonical SMILES for (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine is C[C@@H]1CN(Nc2ccccc2)C[C@H](C)N1C.
What is the InChIKey of (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine?
The InChIKey is GDEAIUWOIBEAST-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H21N3/c1-11-9-16(10-12(2)15(11)3)14-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3/t11-,12+.
What are the key properties of (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine?
(3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine has a molecular weight of 219.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,4,5-trimethyl-N-phenylpiperazin-1-amine is sourced from PubChem (CID 122509172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).