3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol

C15H25NO3 — CID 142834798

IUPAC3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol
SMILESCCC(O)(c1cccc(OC(C)O)c1)C(C)CNC
InChIInChI=1S/C15H25NO3/c1-5-15(18,11(2)10-16-4)13-7-6-8-14(9-13)19-12(3)17/h6-9,11-12,16-18H,5,10H2,1-4H3
InChIKeyJHYYOBRUOQXTAB-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol

3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol (PubChem CID 142834798) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol.

Molecular Properties

Compound Name3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol
PubChem CID142834798
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol
SMILESCCC(O)(c1cccc(OC(C)O)c1)C(C)CNC
InChIInChI=1S/C15H25NO3/c1-5-15(18,11(2)10-16-4)13-7-6-8-14(9-13)19-12(3)17/h6-9,11-12,16-18H,5,10H2,1-4H3
InChIKeyJHYYOBRUOQXTAB-UHFFFAOYSA-N
XLogP1.86
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
3-(3-cyclopropyloxyphenyl)-2-methylpentan-3-ol
CID 114520776
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
1-(3-ethylphenoxy)ethanol
CID 66709778
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457
2-(3-tert-butylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55196778
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
CID 159218124
N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62457234

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol?
The IUPAC name of 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol (CID 142834798) is 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol.
What is the SMILES notation for 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol?
The canonical SMILES for 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol is CCC(O)(c1cccc(OC(C)O)c1)C(C)CNC.
What is the InChIKey of 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol?
The InChIKey is JHYYOBRUOQXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-15(18,11(2)10-16-4)13-7-6-8-14(9-13)19-12(3)17/h6-9,11-12,16-18H,5,10H2,1-4H3.
What are the key properties of 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol?
3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol has a molecular weight of 267.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxyethoxy)phenyl]-2-methyl-1-(methylamino)pentan-3-ol is sourced from PubChem (CID 142834798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).