N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine

C18H18ClN3 — CID 135336392

IUPACN-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
SMILESCc1ccc2nc(C)nc(NC(C)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H18ClN3/c1-11-7-8-17-16(9-11)18(22-13(3)21-17)20-12(2)14-5-4-6-15(19)10-14/h4-10,12H,1-3H3,(H,20,21,22)
InChIKeyMVUSMIMLHTXBMX-UHFFFAOYSA-N
MW311.82 g/mol
LogP5.07
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine

N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine (PubChem CID 135336392) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
PubChem CID135336392
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
SMILESCc1ccc2nc(C)nc(NC(C)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H18ClN3/c1-11-7-8-17-16(9-11)18(22-13(3)21-17)20-12(2)14-5-4-6-15(19)10-14/h4-10,12H,1-3H3,(H,20,21,22)
InChIKeyMVUSMIMLHTXBMX-UHFFFAOYSA-N
XLogP5.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine (CID 135336392) is N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine is Cc1ccc2nc(C)nc(NC(C)c3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine?
The InChIKey is MVUSMIMLHTXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-11-7-8-17-16(9-11)18(22-13(3)21-17)20-12(2)14-5-4-6-15(19)10-14/h4-10,12H,1-3H3,(H,20,21,22).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine?
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine has a molecular weight of 311.82 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine is sourced from PubChem (CID 135336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).