3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine

C18H29NO2 — CID 117470959

IUPAC3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine
SMILESCOc1cc(CC2CCCNC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2/c1-18(2,3)16-11-15(20-4)10-14(17(16)21-5)9-13-7-6-8-19-12-13/h10-11,13,19H,6-9,12H2,1-5H3
InChIKeyFTJCGZGHDNNWMZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.54
Rot. Bonds4

About 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine

3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine (PubChem CID 117470959) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine
PubChem CID117470959
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine
SMILESCOc1cc(CC2CCCNC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NO2/c1-18(2,3)16-11-15(20-4)10-14(17(16)21-5)9-13-7-6-8-19-12-13/h10-11,13,19H,6-9,12H2,1-5H3
InChIKeyFTJCGZGHDNNWMZ-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dimethoxy-2-methylphenyl)methyl]piperidine
CID 117377185
3-[(5-methoxy-2-methylphenyl)methyl]piperidine
CID 84786963
4-[[2,5-dimethoxy-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 117488368
3-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 84810047
3-[(3-fluoro-2-methoxy-5-methylphenyl)methyl]piperidine
CID 84798655
3-[(5-bromo-3-ethyl-2-methoxyphenyl)methyl]piperidine
CID 117497365
3-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]piperidine
CID 84798660
3-[[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]methyl]piperidine
CID 117476118
3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398044
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
4-methoxy-2-methyl-6-(piperidin-3-ylmethyl)pyridine
CID 104680585
3-[(5-fluoro-2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117485588

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine (CID 117470959) is 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine is COc1cc(CC2CCCNC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine?
The InChIKey is FTJCGZGHDNNWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2,3)16-11-15(20-4)10-14(17(16)21-5)9-13-7-6-8-19-12-13/h10-11,13,19H,6-9,12H2,1-5H3.
What are the key properties of 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine?
3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine has a molecular weight of 291.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-2,5-dimethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 117470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).