3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol

C20H34N2O — CID 18648607

IUPAC3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
SMILESCC(C)CNCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H34N2O/c1-16(2)14-21-10-6-11-22-12-9-20(4,17(3)15-22)18-7-5-8-19(23)13-18/h5,7-8,13,16-17,21,23H,6,9-12,14-15H2,1-4H3/t17-,20-/m0/s1
InChIKeyFOXNJLFHJONKKO-PXNSSMCTSA-N
MW318.51 g/mol
LogP3.63
Rot. Bonds7

About 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol

3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol (PubChem CID 18648607) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
PubChem CID18648607
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
SMILESCC(C)CNCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H34N2O/c1-16(2)14-21-10-6-11-22-12-9-20(4,17(3)15-22)18-7-5-8-19(23)13-18/h5,7-8,13,16-17,21,23H,6,9-12,14-15H2,1-4H3/t17-,20-/m0/s1
InChIKeyFOXNJLFHJONKKO-PXNSSMCTSA-N
XLogP3.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol (CID 18648607) is 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol is CC(C)CNCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The InChIKey is FOXNJLFHJONKKO-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H34N2O/c1-16(2)14-21-10-6-11-22-12-9-20(4,17(3)15-22)18-7-5-8-19(23)13-18/h5,7-8,13,16-17,21,23H,6,9-12,14-15H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol has a molecular weight of 318.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol is sourced from PubChem (CID 18648607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).