(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C17H22BrNO — CID 114460092

IUPAC(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C17H22BrNO/c1-12-5-6-14(18)11-15(12)16(20)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyUJHYOGLVWPGFKX-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.58
Rot. Bonds1

About (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114460092) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114460092
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C17H22BrNO/c1-12-5-6-14(18)11-15(12)16(20)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3
InChIKeyUJHYOGLVWPGFKX-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 115776511
(5-amino-2-fluoro-3-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103296901
(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103874697
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
(3-amino-4-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459659
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114460092) is (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is Cc1ccc(Br)cc1C(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is UJHYOGLVWPGFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-12-5-6-14(18)11-15(12)16(20)19-9-7-13(8-10-19)17(2,3)4/h5-7,11H,8-10H2,1-4H3.
What are the key properties of (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 336.27 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).