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

C16H20BrNO — CID 113340778

IUPAC(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H20BrNO/c1-16(2,3)13-7-9-18(10-8-13)15(19)12-5-4-6-14(17)11-12/h4-7,11H,8-10H2,1-3H3
InChIKeySWDLFCFMEMUIBT-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.27
Rot. Bonds1

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

(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 113340778) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID113340778
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H20BrNO/c1-16(2,3)13-7-9-18(10-8-13)15(19)12-5-4-6-14(17)11-12/h4-7,11H,8-10H2,1-3H3
InChIKeySWDLFCFMEMUIBT-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone with MolForge

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Related Compounds

(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103874697
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020
(3-amino-4-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459659
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2,3-dihydro-1H-indol-6-yl)methanone
CID 114459940
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107036318
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 115776511
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 115776496
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 113340778) is (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC(C)(C)C1=CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is SWDLFCFMEMUIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-16(2,3)13-7-9-18(10-8-13)15(19)12-5-4-6-14(17)11-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 322.25 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 113340778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).