1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine

C28H40BrN3O — CID 142228800

IUPAC1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC.CC(=O)c1ccc(Br)cc1.CC1CCCCC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C8H7BrO.C7H14.C2H6/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-6(10)7-2-4-8(9)5-3-7;1-7-5-3-2-4-6-7;1-2/h4-7H,1-3H3;2-5H,1H3;7H,2-6H2,1H3;1-2H3
InChIKeyAEJJUFQGEVDXIF-UHFFFAOYSA-N
MW514.55 g/mol
LogP8.27
Rot. Bonds2

About 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine

1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142228800) has the molecular formula C28H40BrN3O and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
PubChem CID142228800
Molecular FormulaC28H40BrN3O
Molecular Weight514.55 g/mol
Exact Mass513.24
IUPAC Name1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC.CC(=O)c1ccc(Br)cc1.CC1CCCCC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C8H7BrO.C7H14.C2H6/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-6(10)7-2-4-8(9)5-3-7;1-7-5-3-2-4-6-7;1-2/h4-7H,1-3H3;2-5H,1H3;7H,2-6H2,1H3;1-2H3
InChIKeyAEJJUFQGEVDXIF-UHFFFAOYSA-N
XLogP8.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine with MolForge

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Related Compounds

N'-but-1-en-2-ylbenzenecarboximidamide;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230852
1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142230283
1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
CID 142229164
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142229547
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142229407
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
1-cyclohexyl-N-[(4-methylcyclohexyl)methyl]methanamine;phenylmethanol;N,N,2-trimethylquinazolin-4-amine
CID 142229379
2-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide;N,N,2-trimethylquinazolin-4-amine
CID 142230922
1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
CID 142228370
N-(4-methylcyclohexyl)-4-phenylbutanamide;N,N,2-trimethylquinazolin-4-amine
CID 142229062

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine (CID 142228800) is 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine is CC.CC(=O)c1ccc(Br)cc1.CC1CCCCC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is AEJJUFQGEVDXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C8H7BrO.C7H14.C2H6/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-6(10)7-2-4-8(9)5-3-7;1-7-5-3-2-4-6-7;1-2/h4-7H,1-3H3;2-5H,1H3;7H,2-6H2,1H3;1-2H3.
What are the key properties of 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 514.55 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142228800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).