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

C31H34N4O — CID 68681103

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccccc23)C1
InChIInChI=1S/C31H34N4O/c32-20-25-9-6-10-26(19-25)21-33-31-28-11-4-5-12-29(28)34-30(35-31)18-15-23-13-16-27(17-14-23)36-22-24-7-2-1-3-8-24/h1-5,7-8,11-18,25-26H,6,9-10,19-22,32H2,(H,33,34,35)
InChIKeyWKVRDKROQRELOI-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.56
Rot. Bonds9

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

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 68681103) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
PubChem CID68681103
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccccc23)C1
InChIInChI=1S/C31H34N4O/c32-20-25-9-6-10-26(19-25)21-33-31-28-11-4-5-12-29(28)34-30(35-31)18-15-23-13-16-27(17-14-23)36-22-24-7-2-1-3-8-24/h1-5,7-8,11-18,25-26H,6,9-10,19-22,32H2,(H,33,34,35)
InChIKeyWKVRDKROQRELOI-UHFFFAOYSA-N
XLogP6.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68684016
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
4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride
CID 69150766
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
4-(cyclopentylmethylamino)quinazoline-2-carboxylic acid
CID 63869094
4-N-(cyclopropylmethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80770778
2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453138
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
1-(cyclobutylmethoxymethyl)-4-phenylmethoxybenzene
CID 125465491

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (CID 68681103) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is NCC1CCCC(CNc2nc(C=Cc3ccc(OCc4ccccc4)cc3)nc3ccccc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is WKVRDKROQRELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c32-20-25-9-6-10-26(19-25)21-33-31-28-11-4-5-12-29(28)34-30(35-31)18-15-23-13-16-27(17-14-23)36-22-24-7-2-1-3-8-24/h1-5,7-8,11-18,25-26H,6,9-10,19-22,32H2,(H,33,34,35).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 478.64 g/mol, XLogP of 6.56, 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]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68681103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).