3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol

C16H27NO2 — CID 20588794

IUPAC3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol
SMILESCCCCCC[C@H](C)Oc1ccc(O)cc1N(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-9-13(2)19-16-11-10-14(18)12-15(16)17(3)4/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyWXMDGAKKINUULZ-ZDUSSCGKSA-N
MW265.40 g/mol
LogP4.20
Rot. Bonds8

About 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol

3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol (PubChem CID 20588794) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol.

Molecular Properties

Compound Name3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol
PubChem CID20588794
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol
SMILESCCCCCC[C@H](C)Oc1ccc(O)cc1N(C)C
InChIInChI=1S/C16H27NO2/c1-5-6-7-8-9-13(2)19-16-11-10-14(18)12-15(16)17(3)4/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyWXMDGAKKINUULZ-ZDUSSCGKSA-N
XLogP4.20
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.20
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-(dimethylamino)-4-[(2S)-oct-7-en-2-yl]oxyphenol
CID 68572541
3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
CID 18521021
3-iodo-4-octan-2-yloxyaniline
CID 66093590
1-(difluoromethyl)-2-undecan-2-yloxybenzene
CID 150271588
2-[(2R)-heptan-2-yl]oxy-5-methylaniline
CID 40788230
3-methyl-4-octan-2-yloxybenzaldehyde
CID 79117369
4-ethenyl-2-methyl-1-octan-2-yloxybenzene
CID 139784148

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol?
The IUPAC name of 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol (CID 20588794) is 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol.
What is the SMILES notation for 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol?
The canonical SMILES for 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol is CCCCCC[C@H](C)Oc1ccc(O)cc1N(C)C.
What is the InChIKey of 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol?
The InChIKey is WXMDGAKKINUULZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-7-8-9-13(2)19-16-11-10-14(18)12-15(16)17(3)4/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1.
What are the key properties of 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol?
3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol has a molecular weight of 265.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol is sourced from PubChem (CID 20588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).