(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine

C17H16ClN3O2 — CID 87482327

IUPAC(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2nc(Cl)nc3ccccc23)cc1OC
InChIInChI=1S/C17H16ClN3O2/c1-22-13-8-7-10(9-14(13)23-2)15(19)16-11-5-3-4-6-12(11)20-17(18)21-16/h3-9,15H,19H2,1-2H3
InChIKeyMKTVTNDHUOHTRY-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.35
Rot. Bonds4

About (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine

(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine (PubChem CID 87482327) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine
PubChem CID87482327
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2nc(Cl)nc3ccccc23)cc1OC
InChIInChI=1S/C17H16ClN3O2/c1-22-13-8-7-10(9-14(13)23-2)15(19)16-11-5-3-4-6-12(11)20-17(18)21-16/h3-9,15H,19H2,1-2H3
InChIKeyMKTVTNDHUOHTRY-UHFFFAOYSA-N
XLogP3.35
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine (CID 87482327) is (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine is COc1ccc(C(N)c2nc(Cl)nc3ccccc23)cc1OC.
What is the InChIKey of (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is MKTVTNDHUOHTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-22-13-8-7-10(9-14(13)23-2)15(19)16-11-5-3-4-6-12(11)20-17(18)21-16/h3-9,15H,19H2,1-2H3.
What are the key properties of (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine?
(2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 329.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinazolin-4-yl)-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 87482327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).