10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine

C16H22BrNO2 — CID 62730255

IUPAC10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
SMILESCCNC1CCCCc2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C16H22BrNO2/c1-2-18-13-7-4-3-6-11-12(17)10-14-16(15(11)13)20-9-5-8-19-14/h10,13,18H,2-9H2,1H3
InChIKeyFMOBVVKDHUMZJP-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.99
Rot. Bonds2

About 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine

10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine (PubChem CID 62730255) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine.

Molecular Properties

Compound Name10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
PubChem CID62730255
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
SMILESCCNC1CCCCc2c(Br)cc3c(c21)OCCCO3
InChIInChI=1S/C16H22BrNO2/c1-2-18-13-7-4-3-6-11-12(17)10-14-16(15(11)13)20-9-5-8-19-14/h10,13,18H,2-9H2,1H3
InChIKeyFMOBVVKDHUMZJP-UHFFFAOYSA-N
XLogP3.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine?
The IUPAC name of 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine (CID 62730255) is 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine.
What is the SMILES notation for 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine?
The canonical SMILES for 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine is CCNC1CCCCc2c(Br)cc3c(c21)OCCCO3.
What is the InChIKey of 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine?
The InChIKey is FMOBVVKDHUMZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-18-13-7-4-3-6-11-12(17)10-14-16(15(11)13)20-9-5-8-19-14/h10,13,18H,2-9H2,1H3.
What are the key properties of 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine?
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine has a molecular weight of 340.26 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine is sourced from PubChem (CID 62730255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).