[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine

C17H26N2S — CID 114459791

IUPAC[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine
SMILESCSc1cccc(N2CC=C(C(C)(C)C)CC2)c1CN
InChIInChI=1S/C17H26N2S/c1-17(2,3)13-8-10-19(11-9-13)15-6-5-7-16(20-4)14(15)12-18/h5-8H,9-12,18H2,1-4H3
InChIKeySHPDHDIULNEEDM-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.05
Rot. Bonds3

About [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine

[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine (PubChem CID 114459791) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine.

Molecular Properties

Compound Name[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine
PubChem CID114459791
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine
SMILESCSc1cccc(N2CC=C(C(C)(C)C)CC2)c1CN
InChIInChI=1S/C17H26N2S/c1-17(2,3)13-8-10-19(11-9-13)15-6-5-7-16(20-4)14(15)12-18/h5-8H,9-12,18H2,1-4H3
InChIKeySHPDHDIULNEEDM-UHFFFAOYSA-N
XLogP4.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489474
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanamine
CID 114460236
[4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chlorophenyl]methanamine
CID 114459794
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
[2-(3-methoxypyrrolidin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 103530704
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanol
CID 104929030
[5-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 114460749
(1R)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
CID 104929007
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
CID 114460209
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
CID 104929006
[3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]methanamine
CID 102814339
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-fluorobenzoic acid
CID 114460177

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine?
The IUPAC name of [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine (CID 114459791) is [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine.
What is the SMILES notation for [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine?
The canonical SMILES for [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine is CSc1cccc(N2CC=C(C(C)(C)C)CC2)c1CN.
What is the InChIKey of [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine?
The InChIKey is SHPDHDIULNEEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-17(2,3)13-8-10-19(11-9-13)15-6-5-7-16(20-4)14(15)12-18/h5-8H,9-12,18H2,1-4H3.
What are the key properties of [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine?
[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine has a molecular weight of 290.48 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine is sourced from PubChem (CID 114459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).