(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine

C15H25N3 — CID 55216576

IUPAC(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H25N3/c1-12(16)13-7-5-6-8-14(13)18-10-9-17(4)15(2,3)11-18/h5-8,12H,9-11,16H2,1-4H3/t12-/m0/s1
InChIKeyKPGPPPUXZLHXJR-LBPRGKRZSA-N
MW247.39 g/mol
LogP2.24
Rot. Bonds2

About (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine

(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 55216576) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
PubChem CID55216576
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C15H25N3/c1-12(16)13-7-5-6-8-14(13)18-10-9-17(4)15(2,3)11-18/h5-8,12H,9-11,16H2,1-4H3/t12-/m0/s1
InChIKeyKPGPPPUXZLHXJR-LBPRGKRZSA-N
XLogP2.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine (CID 55216576) is (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine is C[C@H](N)c1ccccc1N1CCN(C)C(C)(C)C1.
What is the InChIKey of (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is KPGPPPUXZLHXJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3/c1-12(16)13-7-5-6-8-14(13)18-10-9-17(4)15(2,3)11-18/h5-8,12H,9-11,16H2,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine?
(1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 247.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,3,4-trimethylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 55216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).