(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine

C18H27FN2 — CID 104929006

IUPAC(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
SMILESCc1cc(N2CC=C(C(C)(C)C)CC2)c([C@H](C)N)cc1F
InChIInChI=1S/C18H27FN2/c1-12-10-17(15(13(2)20)11-16(12)19)21-8-6-14(7-9-21)18(3,4)5/h6,10-11,13H,7-9,20H2,1-5H3/t13-/m0/s1
InChIKeyHKLDJPVKXUMORD-ZDUSSCGKSA-N
MW290.43 g/mol
LogP4.34
Rot. Bonds2

About (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine

(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine (PubChem CID 104929006) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
PubChem CID104929006
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine
SMILESCc1cc(N2CC=C(C(C)(C)C)CC2)c([C@H](C)N)cc1F
InChIInChI=1S/C18H27FN2/c1-12-10-17(15(13(2)20)11-16(12)19)21-8-6-14(7-9-21)18(3,4)5/h6,10-11,13H,7-9,20H2,1-5H3/t13-/m0/s1
InChIKeyHKLDJPVKXUMORD-ZDUSSCGKSA-N
XLogP4.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine (CID 104929006) is (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine is Cc1cc(N2CC=C(C(C)(C)C)CC2)c([C@H](C)N)cc1F.
What is the InChIKey of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine?
The InChIKey is HKLDJPVKXUMORD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27FN2/c1-12-10-17(15(13(2)20)11-16(12)19)21-8-6-14(7-9-21)18(3,4)5/h6,10-11,13H,7-9,20H2,1-5H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine?
(1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine has a molecular weight of 290.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluoro-4-methylphenyl]ethanamine is sourced from PubChem (CID 104929006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).