1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine

C12H17N3 — CID 68996606

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine
SMILESNC1NCC2CCC3C=CC=CC3=C2N1
InChIInChI=1S/C12H17N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,8-9,12,14-15H,5-7,13H2
InChIKeyJBXHEDVBXHYQJP-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.83
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine

1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine (PubChem CID 68996606) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine
PubChem CID68996606
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine
SMILESNC1NCC2CCC3C=CC=CC3=C2N1
InChIInChI=1S/C12H17N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,8-9,12,14-15H,5-7,13H2
InChIKeyJBXHEDVBXHYQJP-UHFFFAOYSA-N
XLogP0.83
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine (CID 68996606) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine is NC1NCC2CCC3C=CC=CC3=C2N1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine?
The InChIKey is JBXHEDVBXHYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,8-9,12,14-15H,5-7,13H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine?
1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine has a molecular weight of 203.29 g/mol, XLogP of 0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 68996606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).