N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine

C31H33BrN4O — CID 68684016

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccc(Br)cc23)C1
InChIInChI=1S/C31H33BrN4O/c32-26-12-15-29-28(18-26)31(34-20-25-8-4-7-24(17-25)19-33)36-30(35-29)16-11-22-9-13-27(14-10-22)37-21-23-5-2-1-3-6-23/h1-3,5-6,9-16,18,24-25H,4,7-8,17,19-21,33H2,(H,34,35,36)
InChIKeyYWVDNXCTKOQYDQ-UHFFFAOYSA-N
MW557.54 g/mol
LogP7.32
Rot. Bonds9

About N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine

N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 68684016) has the molecular formula C31H33BrN4O and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
PubChem CID68684016
Molecular FormulaC31H33BrN4O
Molecular Weight557.54 g/mol
Exact Mass556.18
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccc(Br)cc23)C1
InChIInChI=1S/C31H33BrN4O/c32-26-12-15-29-28(18-26)31(34-20-25-8-4-7-24(17-25)19-33)36-30(35-29)16-11-22-9-13-27(14-10-22)37-21-23-5-2-1-3-6-23/h1-3,5-6,9-16,18,24-25H,4,7-8,17,19-21,33H2,(H,34,35,36)
InChIKeyYWVDNXCTKOQYDQ-UHFFFAOYSA-N
XLogP7.32
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine with MolForge

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68681103
4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid
CID 68679940
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-chlorophenyl)ethenyl]quinazolin-4-amine
CID 68681614
N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68681681
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine
CID 68860894
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride
CID 69150766
2-bromo-6-phenylmethoxynaphthalene
CID 640595
N-[4-(aminomethyl)cyclohexyl]-2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-amine;dihydrochloride
CID 69149852
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
6-bromo-2-(4-phenylmethoxyphenoxy)quinoline
CID 141463365
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 118736578
2-(cyclobutylmethoxy)-1-methyl-6-phenylmethoxybenzimidazole
CID 154946893

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (CID 68684016) is N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is NCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccc(Br)cc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is YWVDNXCTKOQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN4O/c32-26-12-15-29-28(18-26)31(34-20-25-8-4-7-24(17-25)19-33)36-30(35-29)16-11-22-9-13-27(14-10-22)37-21-23-5-2-1-3-6-23/h1-3,5-6,9-16,18,24-25H,4,7-8,17,19-21,33H2,(H,34,35,36).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 557.54 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68684016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).