N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine

C27H36F2N4 — CID 142230510

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(CNCc2ccc(C(F)F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C16H23F2N.C11H13N3/c1-12-2-4-13(5-3-12)10-19-11-14-6-8-15(9-7-14)16(17)18;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h6-9,12-13,16,19H,2-5,10-11H2,1H3;4-7H,1-3H3
InChIKeyGGTDHPBVOQXDGM-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.54
Rot. Bonds6

About N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine

N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142230510) has the molecular formula C27H36F2N4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
PubChem CID142230510
Molecular FormulaC27H36F2N4
Molecular Weight454.61 g/mol
Exact Mass454.29
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(CNCc2ccc(C(F)F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C16H23F2N.C11H13N3/c1-12-2-4-13(5-3-12)10-19-11-14-6-8-15(9-7-14)16(17)18;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h6-9,12-13,16,19H,2-5,10-11H2,1H3;4-7H,1-3H3
InChIKeyGGTDHPBVOQXDGM-UHFFFAOYSA-N
XLogP6.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine (CID 142230510) is N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine is CC1CCC(CNCc2ccc(C(F)F)cc2)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is GGTDHPBVOQXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N.C11H13N3/c1-12-2-4-13(5-3-12)10-19-11-14-6-8-15(9-7-14)16(17)18;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h6-9,12-13,16,19H,2-5,10-11H2,1H3;4-7H,1-3H3.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 454.61 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-1-(4-methylcyclohexyl)methanamine;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142230510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).