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

C20H34N2O — CID 19735901

IUPAC3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
SMILESCC(C)CNCCCN1CCC(C)(c2cccc(O)c2)C(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
InChIKeyFOXNJLFHJONKKO-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.63
Rot. Bonds7

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

3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol (PubChem CID 19735901) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
PubChem CID19735901
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
SMILESCC(C)CNCCCN1CCC(C)(c2cccc(O)c2)C(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
InChIKeyFOXNJLFHJONKKO-UHFFFAOYSA-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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Related Compounds

3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 18648607
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 18637263
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637262
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
CID 18637219
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
3-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 10338422
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol (CID 19735901) is 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol is CC(C)CNCCCN1CCC(C)(c2cccc(O)c2)C(C)C1.
What is the InChIKey of 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
The InChIKey is FOXNJLFHJONKKO-UHFFFAOYSA-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.
What are the key properties of 3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol?
3-[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-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol is sourced from PubChem (CID 19735901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).