3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol

C20H33NO — CID 18637244

IUPAC3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
SMILESCC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H33NO/c1-16(2)8-5-6-12-21-13-11-20(4,17(3)15-21)18-9-7-10-19(22)14-18/h7,9-10,14,16-17,22H,5-6,8,11-13,15H2,1-4H3/t17-,20-/m0/s1
InChIKeyNXCXMHMUINBTPC-PXNSSMCTSA-N
MW303.49 g/mol
LogP4.82
Rot. Bonds6

About 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol

3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol (PubChem CID 18637244) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
PubChem CID18637244
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
SMILESCC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIInChI=1S/C20H33NO/c1-16(2)8-5-6-12-21-13-11-20(4,17(3)15-21)18-9-7-10-19(22)14-18/h7,9-10,14,16-17,22H,5-6,8,11-13,15H2,1-4H3/t17-,20-/m0/s1
InChIKeyNXCXMHMUINBTPC-PXNSSMCTSA-N
XLogP4.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-[(3R,4S)-3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 18648607
3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 19735901
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
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
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
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
1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-3-one;hydrochloride
CID 19933912

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol (CID 18637244) is 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol is CC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.
What is the InChIKey of 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol?
The InChIKey is NXCXMHMUINBTPC-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H33NO/c1-16(2)8-5-6-12-21-13-11-20(4,17(3)15-21)18-9-7-10-19(22)14-18/h7,9-10,14,16-17,22H,5-6,8,11-13,15H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol?
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol has a molecular weight of 303.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol is sourced from PubChem (CID 18637244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).