(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine

C17H28N2O — CID 124776821

IUPAC(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine
SMILESCO[C@H](C)c1cccc(N[C@@H]2C[C@H](C)N(C)C[C@@H]2C)c1
InChIInChI=1S/C17H28N2O/c1-12-11-19(4)13(2)9-17(12)18-16-8-6-7-15(10-16)14(3)20-5/h6-8,10,12-14,17-18H,9,11H2,1-5H3/t12-,13-,14+,17+/m0/s1
InChIKeyUIHKEERKLQQKBS-SZOQZIPDSA-N
MW276.42 g/mol
LogP3.53
Rot. Bonds4

About (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine

(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine (PubChem CID 124776821) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine.

Molecular Properties

Compound Name(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine
PubChem CID124776821
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine
SMILESCO[C@H](C)c1cccc(N[C@@H]2C[C@H](C)N(C)C[C@@H]2C)c1
InChIInChI=1S/C17H28N2O/c1-12-11-19(4)13(2)9-17(12)18-16-8-6-7-15(10-16)14(3)20-5/h6-8,10,12-14,17-18H,9,11H2,1-5H3/t12-,13-,14+,17+/m0/s1
InChIKeyUIHKEERKLQQKBS-SZOQZIPDSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine?
The IUPAC name of (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine (CID 124776821) is (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine.
What is the SMILES notation for (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine?
The canonical SMILES for (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine is CO[C@H](C)c1cccc(N[C@@H]2C[C@H](C)N(C)C[C@@H]2C)c1.
What is the InChIKey of (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine?
The InChIKey is UIHKEERKLQQKBS-SZOQZIPDSA-N. The full InChI is InChI=1S/C17H28N2O/c1-12-11-19(4)13(2)9-17(12)18-16-8-6-7-15(10-16)14(3)20-5/h6-8,10,12-14,17-18H,9,11H2,1-5H3/t12-,13-,14+,17+/m0/s1.
What are the key properties of (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine?
(2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine has a molecular weight of 276.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-N-[3-[(1R)-1-methoxyethyl]phenyl]-1,2,5-trimethylpiperidin-4-amine is sourced from PubChem (CID 124776821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).