(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine

C15H25N3 — CID 162867785

IUPAC(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine
SMILESCCCC[C@H]1[C@@H]2N=C(N)NC3=C2[C@H](CC3)C[C@@H]1C
InChIInChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-11,14H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10+,11+,14-/m0/s1
InChIKeyBOOHKNSPXWBALG-OXIWPEFWSA-N
MW247.39 g/mol
LogP2.78
Rot. Bonds3

About (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine

(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine (PubChem CID 162867785) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine.

Molecular Properties

Compound Name(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine
PubChem CID162867785
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine
SMILESCCCC[C@H]1[C@@H]2N=C(N)NC3=C2[C@H](CC3)C[C@@H]1C
InChIInChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-11,14H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10+,11+,14-/m0/s1
InChIKeyBOOHKNSPXWBALG-OXIWPEFWSA-N
XLogP2.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine?
The IUPAC name of (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine (CID 162867785) is (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine.
What is the SMILES notation for (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine?
The canonical SMILES for (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine is CCCC[C@H]1[C@@H]2N=C(N)NC3=C2[C@H](CC3)C[C@@H]1C.
What is the InChIKey of (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine?
The InChIKey is BOOHKNSPXWBALG-OXIWPEFWSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-11,14H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10+,11+,14-/m0/s1.
What are the key properties of (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine?
(1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine has a molecular weight of 247.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),6-dien-6-amine is sourced from PubChem (CID 162867785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).