benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol

C26H40N2O — CID 174897850

IUPACbenzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
SMILESCCCCCCN1CCC(c2cccc(O)c2)C(CN(C)C)C1.c1ccccc1
InChIInChI=1S/C20H34N2O.C6H6/c1-4-5-6-7-12-22-13-11-20(18(16-22)15-21(2)3)17-9-8-10-19(23)14-17;1-2-4-6-5-3-1/h8-10,14,18,20,23H,4-7,11-13,15-16H2,1-3H3;1-6H
InChIKeyJIVKPTZCJXPISZ-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.63
Rot. Bonds8

About benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol

benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol (PubChem CID 174897850) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol.

Molecular Properties

Compound Namebenzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
PubChem CID174897850
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Namebenzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
SMILESCCCCCCN1CCC(c2cccc(O)c2)C(CN(C)C)C1.c1ccccc1
InChIInChI=1S/C20H34N2O.C6H6/c1-4-5-6-7-12-22-13-11-20(18(16-22)15-21(2)3)17-9-8-10-19(23)14-17;1-2-4-6-5-3-1/h8-10,14,18,20,23H,4-7,11-13,15-16H2,1-3H3;1-6H
InChIKeyJIVKPTZCJXPISZ-UHFFFAOYSA-N
XLogP5.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol
CID 161332431
[(3S,4R)-1-butyl-4-phenylpiperidin-3-yl]methanol
CID 70364830
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
3-[2-[(dimethylamino)methyl]cyclohexyl]phenol;methoxymethane;propane
CID 142251041
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3-ethyl-1-heptylpiperidin-4-ol
CID 114510902
[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
CID 18653697
[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
CID 19014393
1-butyl-3,4-diphenylpiperidine;hydrochloride
CID 3030420
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
CID 70364796
1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
CID 54360896

Frequently Asked Questions

What is the IUPAC name of benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol?
The IUPAC name of benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol (CID 174897850) is benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol.
What is the SMILES notation for benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol?
The canonical SMILES for benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol is CCCCCCN1CCC(c2cccc(O)c2)C(CN(C)C)C1.c1ccccc1.
What is the InChIKey of benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol?
The InChIKey is JIVKPTZCJXPISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O.C6H6/c1-4-5-6-7-12-22-13-11-20(18(16-22)15-21(2)3)17-9-8-10-19(23)14-17;1-2-4-6-5-3-1/h8-10,14,18,20,23H,4-7,11-13,15-16H2,1-3H3;1-6H.
What are the key properties of benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol?
benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol has a molecular weight of 396.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol is sourced from PubChem (CID 174897850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).