2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol

C18H29NO2 — CID 102636586

IUPAC2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol
SMILESCc1cc(C)cc(OCCCN(C)C2CCCCC2O)c1
InChIInChI=1S/C18H29NO2/c1-14-11-15(2)13-16(12-14)21-10-6-9-19(3)17-7-4-5-8-18(17)20/h11-13,17-18,20H,4-10H2,1-3H3
InChIKeyJCWIHFOVWSESPC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.31
Rot. Bonds6

About 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol

2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol (PubChem CID 102636586) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol
PubChem CID102636586
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol
SMILESCc1cc(C)cc(OCCCN(C)C2CCCCC2O)c1
InChIInChI=1S/C18H29NO2/c1-14-11-15(2)13-16(12-14)21-10-6-9-19(3)17-7-4-5-8-18(17)20/h11-13,17-18,20H,4-10H2,1-3H3
InChIKeyJCWIHFOVWSESPC-UHFFFAOYSA-N
XLogP3.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.31
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

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
CID 10668211
4-[2-(3,5-Dimethylphenoxy)ethyl]morpholine
CID 868438
alpha-((2,6-Xylyloxy)methyl)-1-piperidineethanol hydrochloride
CID 16196098
1-(3-Methylphenoxy)-3-(morpholin-4-yl)propan-2-ol--hydrogen chloride (1/1)
CID 16807168
1-(3,5-Dimethylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride
CID 2843596
1-(Dimethylamino)-3-(2-(2-(3-methoxyphenyl)ethyl)phenoxy)-2-propanol
CID 3070706
R-96544 hydrochloride
CID 16759150
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-(3-propoxyphenyl)propyl]piperidine-3,4,5-triol
CID 60168117
2-[5-(3,5-Dimethylphenoxy)pentylamino]ethanol
CID 2249966
1-[2-Hydroxy-3-(3-methylphenoxy)propyl]-2,2,6,6-tetramethyl-4-piperidinol
CID 2948511
1-(2,5-Dimethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 6602990
1-(4-Cyclohexylpiperazin-1-yl)-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 6603682

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol (CID 102636586) is 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol is Cc1cc(C)cc(OCCCN(C)C2CCCCC2O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol?
The InChIKey is JCWIHFOVWSESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14-11-15(2)13-16(12-14)21-10-6-9-19(3)17-7-4-5-8-18(17)20/h11-13,17-18,20H,4-10H2,1-3H3.
What are the key properties of 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol?
2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol has a molecular weight of 291.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenoxy)propyl-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 102636586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).