2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride

C16H26Cl2N2O — CID 3063555

IUPAC2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride
SMILESCl.Cl.NCC(CO)Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C16H24N2O.2ClH/c17-10-13(11-19)7-12-8-14-3-1-5-18-6-2-4-15(9-12)16(14)18;;/h8-9,13,19H,1-7,10-11,17H2;2*1H
InChIKeyGSXPOQHKGCYKGC-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.34
Rot. Bonds4

About 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride

2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride (PubChem CID 3063555) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride
PubChem CID3063555
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC Name2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride
SMILESCl.Cl.NCC(CO)Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C16H24N2O.2ClH/c17-10-13(11-19)7-12-8-14-3-1-5-18-6-2-4-15(9-12)16(14)18;;/h8-9,13,19H,1-7,10-11,17H2;2*1H
InChIKeyGSXPOQHKGCYKGC-UHFFFAOYSA-N
XLogP2.34
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride (CID 3063555) is 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride is Cl.Cl.NCC(CO)Cc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride?
The InChIKey is GSXPOQHKGCYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.2ClH/c17-10-13(11-19)7-12-8-14-3-1-5-18-6-2-4-15(9-12)16(14)18;;/h8-9,13,19H,1-7,10-11,17H2;2*1H.
What are the key properties of 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride?
2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride has a molecular weight of 333.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)propan-1-ol;dihydrochloride is sourced from PubChem (CID 3063555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).