[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine

C17H15BrClN3O — CID 68518223

IUPAC[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2nc(CCl)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H15BrClN3O/c1-23-12-5-2-10(3-6-12)16(20)17-13-8-11(18)4-7-14(13)21-15(9-19)22-17/h2-8,16H,9,20H2,1H3
InChIKeyNLGNSFKFSOQLCE-UHFFFAOYSA-N
MW392.68 g/mol
LogP4.19
Rot. Bonds4

About [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine

[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine (PubChem CID 68518223) has the molecular formula C17H15BrClN3O and a molecular weight of 392.68 g/mol. Its IUPAC name is [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine
PubChem CID68518223
Molecular FormulaC17H15BrClN3O
Molecular Weight392.68 g/mol
Exact Mass391.01
IUPAC Name[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2nc(CCl)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H15BrClN3O/c1-23-12-5-2-10(3-6-12)16(20)17-13-8-11(18)4-7-14(13)21-15(9-19)22-17/h2-8,16H,9,20H2,1H3
InChIKeyNLGNSFKFSOQLCE-UHFFFAOYSA-N
XLogP4.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine with MolForge

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Related Compounds

[2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine
CID 68517339
(4-bromo-2-chlorophenyl)-(4-methoxyphenyl)methanamine
CID 43805138
(2-chloroquinazolin-4-yl)-(4-methoxyphenyl)methanamine;hydrochloride
CID 87276665
(4-methoxyphenyl)-(2-phenylquinazolin-4-yl)methanamine
CID 68516638
4-[amino-(4-methoxyphenyl)methyl]-2-methylquinazolin-7-amine
CID 68515654
3-(6-bromo-4-methoxyquinazolin-2-yl)propan-1-amine
CID 84815598
(6,7-dimethoxy-3-methylisoquinolin-1-yl)-(4-methoxyphenyl)methanamine;dihydrochloride
CID 21127507
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
1,2,3-benzotriazin-4-yl-(4-methoxyphenyl)methanamine
CID 68775417
4-bromo-2-[2-(4-methoxyphenyl)-2-nitrosoethyl]pyridine
CID 123789505
(4-bromophenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561243
1-(6-methoxy-2-methylquinazolin-4-yl)ethanamine
CID 105471312

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine?
The IUPAC name of [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine (CID 68518223) is [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine.
What is the SMILES notation for [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine?
The canonical SMILES for [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine is COc1ccc(C(N)c2nc(CCl)nc3ccc(Br)cc23)cc1.
What is the InChIKey of [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine?
The InChIKey is NLGNSFKFSOQLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O/c1-23-12-5-2-10(3-6-12)16(20)17-13-8-11(18)4-7-14(13)21-15(9-19)22-17/h2-8,16H,9,20H2,1H3.
What are the key properties of [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine?
[6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine has a molecular weight of 392.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 68518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).