2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine

C12H17N3 — CID 91549954

IUPAC2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESNC1N=C2C(CCC3C=CC=CC23)CN1
InChIInChI=1S/C12H17N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,8-10,12,14H,5-7,13H2
InChIKeyCNNMLHBSQKUMSW-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.04
Rot. Bonds

About 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine

2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine (PubChem CID 91549954) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine
PubChem CID91549954
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESNC1N=C2C(CCC3C=CC=CC23)CN1
InChIInChI=1S/C12H17N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,8-10,12,14H,5-7,13H2
InChIKeyCNNMLHBSQKUMSW-UHFFFAOYSA-N
XLogP1.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,4a,5,6,6a,10a-Octahydrobenzo[h]quinazoline
CID 91553534
2,3,4,4a,5,6,6a,9-Octahydrobenzo[h]quinazoline
CID 123874491

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine (CID 91549954) is 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine is NC1N=C2C(CCC3C=CC=CC23)CN1.
What is the InChIKey of 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine?
The InChIKey is CNNMLHBSQKUMSW-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/h1-4,8-10,12,14H,5-7,13H2.
What are the key properties of 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine?
2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine has a molecular weight of 203.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,10a-octahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91549954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).