(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine

C17H27NO — CID 86321569

IUPAC(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine
SMILESCc1cc(OCC[C@@H]2CCCNC2)ccc1C(C)C
InChIInChI=1S/C17H27NO/c1-13(2)17-7-6-16(11-14(17)3)19-10-8-15-5-4-9-18-12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3/t15-/m0/s1
InChIKeySBHYWGQUQVYITJ-HNNXBMFYSA-N
MW261.41 g/mol
LogP3.89
Rot. Bonds5

About (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine

(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine (PubChem CID 86321569) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine
PubChem CID86321569
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine
SMILESCc1cc(OCC[C@@H]2CCCNC2)ccc1C(C)C
InChIInChI=1S/C17H27NO/c1-13(2)17-7-6-16(11-14(17)3)19-10-8-15-5-4-9-18-12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3/t15-/m0/s1
InChIKeySBHYWGQUQVYITJ-HNNXBMFYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-(3-ethoxyphenoxy)ethyl]piperidine
CID 86321619
(3R)-3-[2-(3-propan-2-ylphenoxy)ethyl]piperidine
CID 86321208
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
2-(3-methyl-4-propan-2-ylphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119559244
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]piperidine
CID 62356360
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
3-[2-(3-chlorophenoxy)ethyl]piperidine
CID 22309129
3-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine;hydrochloride
CID 56829845
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
(3R)-3-[2-(3-tert-butylphenoxy)ethyl]piperidine
CID 86321202
3-[2-(3,4-dimethylphenoxy)ethyl]azetidine
CID 107391539
3-[2-[3-(methoxymethyl)phenoxy]ethyl]piperidine
CID 63986374

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine?
The IUPAC name of (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine (CID 86321569) is (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine is Cc1cc(OCC[C@@H]2CCCNC2)ccc1C(C)C.
What is the InChIKey of (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine?
The InChIKey is SBHYWGQUQVYITJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)17-7-6-16(11-14(17)3)19-10-8-15-5-4-9-18-12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine?
(3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine has a molecular weight of 261.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine is sourced from PubChem (CID 86321569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).