ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine

C31H45FN4O — CID 142229180

IUPACethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine
SMILESC=C.CC1CCC(CNCCCC(O)c2ccc(F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C18H28FNO.C11H13N3.C2H4/c1-14-4-6-15(7-5-14)13-20-12-2-3-18(21)16-8-10-17(19)11-9-16;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-2/h8-11,14-15,18,20-21H,2-7,12-13H2,1H3;4-7H,1-3H3;1-2H2
InChIKeyGDHDVDXEIPHAMG-UHFFFAOYSA-N
MW508.73 g/mol
LogP6.86
Rot. Bonds8

About ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine

ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142229180) has the molecular formula C31H45FN4O and a molecular weight of 508.73 g/mol. Its IUPAC name is ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Nameethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine
PubChem CID142229180
Molecular FormulaC31H45FN4O
Molecular Weight508.73 g/mol
Exact Mass508.36
IUPAC Nameethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine
SMILESC=C.CC1CCC(CNCCCC(O)c2ccc(F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C18H28FNO.C11H13N3.C2H4/c1-14-4-6-15(7-5-14)13-20-12-2-3-18(21)16-8-10-17(19)11-9-16;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-2/h8-11,14-15,18,20-21H,2-7,12-13H2,1H3;4-7H,1-3H3;1-2H2
InChIKeyGDHDVDXEIPHAMG-UHFFFAOYSA-N
XLogP6.86
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-methylcyclohexyl)methylamino]-1-phenylbutan-1-ol;N,N,2-trimethylquinazolin-4-amine
CID 142228945
N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142230510
N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine
CID 142228957
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
[2-[(4-methylcyclohexyl)methylamino]-2-oxo-1-phenylethyl] acetate;N,N,2-trimethylquinazolin-4-amine
CID 142229573
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142230633
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142229717
N-[(4-imidazol-1-ylphenyl)methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142230001
5-methyl-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethyl)furan-3-carboxamide;N,N,2-trimethylquinazolin-4-amine
CID 142228408
1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
1-(4-propylcyclohexyl)-N-(quinolin-4-ylmethyl)methanamine;N,N,2-trimethylquinazolin-4-amine
CID 142229295

Frequently Asked Questions

What is the IUPAC name of ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine (CID 142229180) is ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine is C=C.CC1CCC(CNCCCC(O)c2ccc(F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is GDHDVDXEIPHAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO.C11H13N3.C2H4/c1-14-4-6-15(7-5-14)13-20-12-2-3-18(21)16-8-10-17(19)11-9-16;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-2/h8-11,14-15,18,20-21H,2-7,12-13H2,1H3;4-7H,1-3H3;1-2H2.
What are the key properties of ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine?
ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 508.73 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-(4-fluorophenyl)-4-[(4-methylcyclohexyl)methylamino]butan-1-ol;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142229180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).