(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride

C14H24Cl2N2O — CID 70594173

IUPAC(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride
SMILESC[C@@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2.Cl.Cl.O
InChIInChI=1S/C14H20N2.2ClH.H2O/c1-9-13-7-10-3-4-11(15)8-12(10)14(9,2)5-6-16-13;;;/h3-4,8-9,13,16H,5-7,15H2,1-2H3;2*1H;1H2/t9-,13-,14-;;;/m1.../s1
InChIKeyIZKCOFQSASQNGU-BYRINDEHSA-N
MW307.26 g/mol
LogP2.10
Rot. Bonds

About (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride

(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride (PubChem CID 70594173) has the molecular formula C14H24Cl2N2O and a molecular weight of 307.26 g/mol. Its IUPAC name is (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride.

Molecular Properties

Compound Name(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride
PubChem CID70594173
Molecular FormulaC14H24Cl2N2O
Molecular Weight307.26 g/mol
Exact Mass306.13
IUPAC Name(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride
SMILESC[C@@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2.Cl.Cl.O
InChIInChI=1S/C14H20N2.2ClH.H2O/c1-9-13-7-10-3-4-11(15)8-12(10)14(9,2)5-6-16-13;;;/h3-4,8-9,13,16H,5-7,15H2,1-2H3;2*1H;1H2/t9-,13-,14-;;;/m1.../s1
InChIKeyIZKCOFQSASQNGU-BYRINDEHSA-N
XLogP2.10
TPSA69.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride?
The IUPAC name of (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride (CID 70594173) is (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride.
What is the SMILES notation for (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride?
The canonical SMILES for (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride is C[C@@H]1[C@H]2Cc3ccc(N)cc3[C@]1(C)CCN2.Cl.Cl.O.
What is the InChIKey of (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride?
The InChIKey is IZKCOFQSASQNGU-BYRINDEHSA-N. The full InChI is InChI=1S/C14H20N2.2ClH.H2O/c1-9-13-7-10-3-4-11(15)8-12(10)14(9,2)5-6-16-13;;;/h3-4,8-9,13,16H,5-7,15H2,1-2H3;2*1H;1H2/t9-,13-,14-;;;/m1.../s1.
What are the key properties of (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride?
(1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride has a molecular weight of 307.26 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine;hydrate;dihydrochloride is sourced from PubChem (CID 70594173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).