6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine

C18H17N3O2 — CID 123826343

IUPAC6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
SMILESNc1ncnc2ccc(CCCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C18H17N3O2/c19-18-14-8-12(4-6-15(14)20-10-21-18)2-1-3-13-5-7-16-17(9-13)23-11-22-16/h4-10H,1-3,11H2,(H2,19,20,21)
InChIKeyXBGQXWHALQFFJT-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.12
Rot. Bonds4

About 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine

6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine (PubChem CID 123826343) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
PubChem CID123826343
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
SMILESNc1ncnc2ccc(CCCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C18H17N3O2/c19-18-14-8-12(4-6-15(14)20-10-21-18)2-1-3-13-5-7-16-17(9-13)23-11-22-16/h4-10H,1-3,11H2,(H2,19,20,21)
InChIKeyXBGQXWHALQFFJT-UHFFFAOYSA-N
XLogP3.12
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine?
The IUPAC name of 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine (CID 123826343) is 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine is Nc1ncnc2ccc(CCCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine?
The InChIKey is XBGQXWHALQFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-18-14-8-12(4-6-15(14)20-10-21-18)2-1-3-13-5-7-16-17(9-13)23-11-22-16/h4-10H,1-3,11H2,(H2,19,20,21).
What are the key properties of 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine?
6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine has a molecular weight of 307.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 123826343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).