2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine

C28H40N4O — CID 142230775

IUPAC2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine
SMILESCCC1CCC(CNCc2cccc(C)c2O)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C17H27NO.C11H13N3/c1-3-14-7-9-15(10-8-14)11-18-12-16-6-4-5-13(2)17(16)19;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h4-6,14-15,18-19H,3,7-12H2,1-2H3;4-7H,1-3H3
InChIKeyAFYTWPNLVIJUQL-UHFFFAOYSA-N
MW448.66 g/mol
LogP6.01
Rot. Bonds6

About 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine

2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142230775) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine
PubChem CID142230775
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine
SMILESCCC1CCC(CNCc2cccc(C)c2O)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C17H27NO.C11H13N3/c1-3-14-7-9-15(10-8-14)11-18-12-16-6-4-5-13(2)17(16)19;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h4-6,14-15,18-19H,3,7-12H2,1-2H3;4-7H,1-3H3
InChIKeyAFYTWPNLVIJUQL-UHFFFAOYSA-N
XLogP6.01
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(4-propylcyclohexyl)-N-(quinolin-4-ylmethyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142229295
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142229717
4-acetyl-N-[(4-ethylcyclohexyl)methyl]benzamide;N,N,2-trimethylquinazolin-4-amine
CID 142229164
2-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide;N,N,2-trimethylquinazolin-4-amine
CID 142230922
N-[(4-ethylcyclohexyl)methyl]-4-phenoxybutanamide;N,N,2-trimethylquinazolin-4-amine
CID 142230983
N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142230510
3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol
CID 61317881
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142230633
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1-cyclohexyl-N-[(4-methylcyclohexyl)methyl]methanamine;phenylmethanol;N,N,2-trimethylquinazolin-4-amine
CID 142229379
4-[(4-methylcyclohexyl)methylamino]-1-phenylbutan-1-ol;N,N,2-trimethylquinazolin-4-amine
CID 142228945

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine (CID 142230775) is 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine is CCC1CCC(CNCc2cccc(C)c2O)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is AFYTWPNLVIJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C11H13N3/c1-3-14-7-9-15(10-8-14)11-18-12-16-6-4-5-13(2)17(16)19;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h4-6,14-15,18-19H,3,7-12H2,1-2H3;4-7H,1-3H3.
What are the key properties of 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine?
2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 448.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethylcyclohexyl)methylamino]methyl]-6-methylphenol;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142230775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).