(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine

C16H25NO — CID 28750110

IUPAC(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
SMILESCc1ccc(C(C)C)cc1OC[C@H]1CCCNC1
InChIInChI=1S/C16H25NO/c1-12(2)15-7-6-13(3)16(9-15)18-11-14-5-4-8-17-10-14/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyVALACUDBDWADGH-AWEZNQCLSA-N
MW247.38 g/mol
LogP3.50
Rot. Bonds4

About (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine

(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine (PubChem CID 28750110) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
PubChem CID28750110
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
SMILESCc1ccc(C(C)C)cc1OC[C@H]1CCCNC1
InChIInChI=1S/C16H25NO/c1-12(2)15-7-6-13(3)16(9-15)18-11-14-5-4-8-17-10-14/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyVALACUDBDWADGH-AWEZNQCLSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86321098
2-(cyclobutylmethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81004753
3-[(2-methylphenoxy)methyl]piperidine
CID 18524094
3-[(2-methyl-5-propan-2-ylphenyl)methyl]piperidine
CID 82495631
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
(3R)-3-[[4-[(2R)-butan-2-yl]phenoxy]methyl]piperidine
CID 26190819
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3R)-3-[(4-fluoro-2-methylphenoxy)methyl]piperidine
CID 92670023
1-(2-methyl-5-propan-2-ylphenyl)-2-piperidin-3-ylethanone
CID 116917204
3-[(4-propan-2-ylphenyl)methoxymethyl]piperidine
CID 55060808
3-[[2-(2-methylpropoxy)phenoxy]methyl]piperidine
CID 68596368
2-(2-methyl-5-propan-2-ylphenoxy)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119428403

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine?
The IUPAC name of (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine (CID 28750110) is (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine.
What is the SMILES notation for (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine?
The canonical SMILES for (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine is Cc1ccc(C(C)C)cc1OC[C@H]1CCCNC1.
What is the InChIKey of (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine?
The InChIKey is VALACUDBDWADGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)15-7-6-13(3)16(9-15)18-11-14-5-4-8-17-10-14/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine?
(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine has a molecular weight of 247.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine is sourced from PubChem (CID 28750110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).