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

C16H21BrN2O — CID 114460020

IUPAC(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2ccc(N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O/c1-16(2,3)12-6-8-19(9-7-12)15(20)11-4-5-14(18)13(17)10-11/h4-6,10H,7-9,18H2,1-3H3
InChIKeyILBCGXCJBQSVMF-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.85
Rot. Bonds1

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

(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114460020) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114460020
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2ccc(N)c(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O/c1-16(2,3)12-6-8-19(9-7-12)15(20)11-4-5-14(18)13(17)10-11/h4-6,10H,7-9,18H2,1-3H3
InChIKeyILBCGXCJBQSVMF-UHFFFAOYSA-N
XLogP3.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459659
(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103874697
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2,3-dihydro-1H-indol-6-yl)methanone
CID 114459940
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
(4-amino-1-ethylpyrrol-2-yl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459636

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114460020) is (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC(C)(C)C1=CCN(C(=O)c2ccc(N)c(Br)c2)CC1.
What is the InChIKey of (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is ILBCGXCJBQSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-16(2,3)12-6-8-19(9-7-12)15(20)11-4-5-14(18)13(17)10-11/h4-6,10H,7-9,18H2,1-3H3.
What are the key properties of (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114460020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).