3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride

C20H34ClNO — CID 18637251

IUPAC3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCCCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18;/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3;1H/t17-,20-;/m0./s1
InChIKeyRDWVDQYSIPUIMO-ZHXLSBKVSA-N
MW339.95 g/mol
LogP5.38
Rot. Bonds7

About 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride

3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (PubChem CID 18637251) has the molecular formula C20H34ClNO and a molecular weight of 339.95 g/mol. Its IUPAC name is 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
PubChem CID18637251
Molecular FormulaC20H34ClNO
Molecular Weight339.95 g/mol
Exact Mass339.23
IUPAC Name3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
SMILESCCCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18;/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3;1H/t17-,20-;/m0./s1
InChIKeyRDWVDQYSIPUIMO-ZHXLSBKVSA-N
XLogP5.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.95
LogP ≤ 55.38
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-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]hexan-3-one;hydrochloride
CID 19933912
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
4-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butan-2-one
CID 58583518
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
3-[(3R,4S)-3,4-dimethyl-1-(3-thiophen-2-ylpropyl)piperidin-4-yl]phenol;hydrochloride
CID 18637219
3-[(3R,4S)-1-[(3R)-3-hydroxy-4-methylpentyl]-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637262
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The IUPAC name of 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride (CID 18637251) is 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride is CCCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1.Cl.
What is the InChIKey of 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
The InChIKey is RDWVDQYSIPUIMO-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H33NO.ClH/c1-4-5-6-7-8-13-21-14-12-20(3,17(2)16-21)18-10-9-11-19(22)15-18;/h9-11,15,17,22H,4-8,12-14,16H2,1-3H3;1H/t17-,20-;/m0./s1.
What are the key properties of 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride?
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride has a molecular weight of 339.95 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride is sourced from PubChem (CID 18637251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).