(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride

C12H16ClNO — CID 57409160

IUPAC(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride
SMILESCl.N[C@H]1CC[C@H]2Cc3ccccc3[C@@H]1O2
InChIInChI=1S/C12H15NO.ClH/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(11)14-9;/h1-4,9,11-12H,5-7,13H2;1H/t9-,11-,12-;/m0./s1
InChIKeyDPYFUOHDWXPOTA-LBRAPMIBSA-N
MW225.72 g/mol
LogP2.21
Rot. Bonds

About (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride

(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride (PubChem CID 57409160) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride.

Molecular Properties

Compound Name(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride
PubChem CID57409160
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride
SMILESCl.N[C@H]1CC[C@H]2Cc3ccccc3[C@@H]1O2
InChIInChI=1S/C12H15NO.ClH/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(11)14-9;/h1-4,9,11-12H,5-7,13H2;1H/t9-,11-,12-;/m0./s1
InChIKeyDPYFUOHDWXPOTA-LBRAPMIBSA-N
XLogP2.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride with MolForge

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Related Compounds

2,3-dihydro-1H-indene-1,2-diamine
CID 10986398
(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 122155821
(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-ol;hydrochloride
CID 71776086
bicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 2753029
1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 67549579
(2S)-1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 143629667
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167
(1S)-1-bromo-2,3-dihydro-1H-inden-2-amine
CID 142687946
(1R,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-diamine
CID 58717461
9-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 132992798
7-bicyclo[4.2.0]octa-1,3,5-trienyl(cyclopropyl)methanamine
CID 64984734
2-chloro-2,3-dihydro-1H-inden-1-amine
CID 2794190

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride?
The IUPAC name of (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride (CID 57409160) is (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride.
What is the SMILES notation for (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride?
The canonical SMILES for (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride is Cl.N[C@H]1CC[C@H]2Cc3ccccc3[C@@H]1O2.
What is the InChIKey of (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride?
The InChIKey is DPYFUOHDWXPOTA-LBRAPMIBSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(11)14-9;/h1-4,9,11-12H,5-7,13H2;1H/t9-,11-,12-;/m0./s1.
What are the key properties of (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride?
(1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-13-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-amine;hydrochloride is sourced from PubChem (CID 57409160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).