4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine

C20H17N3O2 — CID 91228960

IUPAC4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCO3)c2c(n1)-c1ccccc1CC2
InChIInChI=1S/C20H17N3O2/c1-21-20-22-18(13-7-9-16-17(10-13)25-11-24-16)15-8-6-12-4-2-3-5-14(12)19(15)23-20/h2-5,7,9-10H,6,8,11H2,1H3,(H,21,22,23)
InChIKeyILWFYEBFHLZMOH-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.68
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine

4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 91228960) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID91228960
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCO3)c2c(n1)-c1ccccc1CC2
InChIInChI=1S/C20H17N3O2/c1-21-20-22-18(13-7-9-16-17(10-13)25-11-24-16)15-8-6-12-4-2-3-5-14(12)19(15)23-20/h2-5,7,9-10H,6,8,11H2,1H3,(H,21,22,23)
InChIKeyILWFYEBFHLZMOH-UHFFFAOYSA-N
XLogP3.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 91228960) is 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine is CNc1nc(-c2ccc3c(c2)OCO3)c2c(n1)-c1ccccc1CC2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is ILWFYEBFHLZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-21-20-22-18(13-7-9-16-17(10-13)25-11-24-16)15-8-6-12-4-2-3-5-14(12)19(15)23-20/h2-5,7,9-10H,6,8,11H2,1H3,(H,21,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 331.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-methyl-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91228960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).