(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine

C9H15N3 — CID 166943838

IUPAC(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine
SMILESCC1C=CC[C@@H]2NC(N)=NCC12
InChIInChI=1S/C9H15N3/c1-6-3-2-4-8-7(6)5-11-9(10)12-8/h2-3,6-8H,4-5H2,1H3,(H3,10,11,12)/t6?,7?,8-/m0/s1
InChIKeyINHBKTYJCKRBDF-RRQHEKLDSA-N
MW165.24 g/mol
LogP0.49
Rot. Bonds

About (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine

(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine (PubChem CID 166943838) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine.

Molecular Properties

Compound Name(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine
PubChem CID166943838
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine
SMILESCC1C=CC[C@@H]2NC(N)=NCC12
InChIInChI=1S/C9H15N3/c1-6-3-2-4-8-7(6)5-11-9(10)12-8/h2-3,6-8H,4-5H2,1H3,(H3,10,11,12)/t6?,7?,8-/m0/s1
InChIKeyINHBKTYJCKRBDF-RRQHEKLDSA-N
XLogP0.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine?
The IUPAC name of (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine (CID 166943838) is (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine.
What is the SMILES notation for (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine?
The canonical SMILES for (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine is CC1C=CC[C@@H]2NC(N)=NCC12.
What is the InChIKey of (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine?
The InChIKey is INHBKTYJCKRBDF-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H15N3/c1-6-3-2-4-8-7(6)5-11-9(10)12-8/h2-3,6-8H,4-5H2,1H3,(H3,10,11,12)/t6?,7?,8-/m0/s1.
What are the key properties of (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine?
(8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine has a molecular weight of 165.24 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5-methyl-1,4,4a,5,8,8a-hexahydroquinazolin-2-amine is sourced from PubChem (CID 166943838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).