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

C15H23N3 — CID 102027303

IUPAC(1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine
SMILESCCCCC1=C(C)C[C@@H]2CC[C@@H]3N=C(N)N=C1[C@H]23
InChIInChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h10,12-13H,3-8H2,1-2H3,(H2,16,17)/t10-,12-,13+/m0/s1
InChIKeyOLGGXWJBHJJRGB-WCFLWFBJSA-N
MW245.37 g/mol
LogP3.06
Rot. Bonds3

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

(1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine (PubChem CID 102027303) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine.

Molecular Properties

Compound Name(1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine
PubChem CID102027303
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine
SMILESCCCCC1=C(C)C[C@@H]2CC[C@@H]3N=C(N)N=C1[C@H]23
InChIInChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h10,12-13H,3-8H2,1-2H3,(H2,16,17)/t10-,12-,13+/m0/s1
InChIKeyOLGGXWJBHJJRGB-WCFLWFBJSA-N
XLogP3.06
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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6-heptyl-2,5-dimethyl-2,3-dihydropyrazine
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CID 14094225
2-amino-6-ethyl-4,5-dihydropyrimidin-4-ol
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4,6-dibutyl-2-chloro-2H-1,3,5-triazin-1-amine
CID 70634486
4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
CID 13058489
(8aS)-2-butyl-N-cyclohexyl-N-heptyl-3-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-amine
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4-butyl-5-methylimidazole-2-thione
CID 126421878
(3S,3aS)-5-butyl-3,6-dimethyl-3,3a-dihydro-1H-pyrrolo[2,3-b]pyridine-2,4-dione
CID 136848993

Frequently Asked Questions

What is the IUPAC name of (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine?
The IUPAC name of (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine (CID 102027303) is (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine.
What is the SMILES notation for (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine?
The canonical SMILES for (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine is CCCCC1=C(C)C[C@@H]2CC[C@@H]3N=C(N)N=C1[C@H]23.
What is the InChIKey of (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine?
The InChIKey is OLGGXWJBHJJRGB-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h10,12-13H,3-8H2,1-2H3,(H2,16,17)/t10-,12-,13+/m0/s1.
What are the key properties of (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine?
(1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine has a molecular weight of 245.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-6-amine is sourced from PubChem (CID 102027303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).