8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine

C19H17ClN4O — CID 69169431

IUPAC8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine
SMILESCOc1cccc(-c2nc(N)nc3c2-c2cc(N)c(Cl)cc2CC3)c1
InChIInChI=1S/C19H17ClN4O/c1-25-12-4-2-3-11(7-12)18-17-13-9-15(21)14(20)8-10(13)5-6-16(17)23-19(22)24-18/h2-4,7-9H,5-6,21H2,1H3,(H2,22,23,24)
InChIKeyIYNLATCPYIZSHX-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.74
Rot. Bonds2

About 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine

8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine (PubChem CID 69169431) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine.

Molecular Properties

Compound Name8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine
PubChem CID69169431
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine
SMILESCOc1cccc(-c2nc(N)nc3c2-c2cc(N)c(Cl)cc2CC3)c1
InChIInChI=1S/C19H17ClN4O/c1-25-12-4-2-3-11(7-12)18-17-13-9-15(21)14(20)8-10(13)5-6-16(17)23-19(22)24-18/h2-4,7-9H,5-6,21H2,1H3,(H2,22,23,24)
InChIKeyIYNLATCPYIZSHX-UHFFFAOYSA-N
XLogP3.74
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine?
The IUPAC name of 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine (CID 69169431) is 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine.
What is the SMILES notation for 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine?
The canonical SMILES for 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine is COc1cccc(-c2nc(N)nc3c2-c2cc(N)c(Cl)cc2CC3)c1.
What is the InChIKey of 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine?
The InChIKey is IYNLATCPYIZSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-25-12-4-2-3-11(7-12)18-17-13-9-15(21)14(20)8-10(13)5-6-16(17)23-19(22)24-18/h2-4,7-9H,5-6,21H2,1H3,(H2,22,23,24).
What are the key properties of 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine?
8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine has a molecular weight of 352.83 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(3-methoxyphenyl)-5,6-dihydrobenzo[f]quinazoline-3,9-diamine is sourced from PubChem (CID 69169431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).