11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane

C18H20BrN5 — CID 143329185

IUPAC11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane
SMILESCC.CNc1nc2[nH]c(-c3cccc(Br)c3)cc2c2c1ncn2C
InChIInChI=1S/C16H14BrN5.C2H6/c1-18-16-13-14(22(2)8-19-13)11-7-12(20-15(11)21-16)9-4-3-5-10(17)6-9;1-2/h3-8H,1-2H3,(H2,18,20,21);1-2H3
InChIKeyMBLJZPSAZLQVMD-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.95
Rot. Bonds2

About 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane

11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane (PubChem CID 143329185) has the molecular formula C18H20BrN5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane.

Molecular Properties

Compound Name11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane
PubChem CID143329185
Molecular FormulaC18H20BrN5
Molecular Weight386.30 g/mol
Exact Mass385.09
IUPAC Name11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane
SMILESCC.CNc1nc2[nH]c(-c3cccc(Br)c3)cc2c2c1ncn2C
InChIInChI=1S/C16H14BrN5.C2H6/c1-18-16-13-14(22(2)8-19-13)11-7-12(20-15(11)21-16)9-4-3-5-10(17)6-9;1-2/h3-8H,1-2H3,(H2,18,20,21);1-2H3
InChIKeyMBLJZPSAZLQVMD-UHFFFAOYSA-N
XLogP4.95
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane?
The IUPAC name of 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane (CID 143329185) is 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane.
What is the SMILES notation for 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane?
The canonical SMILES for 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane is CC.CNc1nc2[nH]c(-c3cccc(Br)c3)cc2c2c1ncn2C.
What is the InChIKey of 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane?
The InChIKey is MBLJZPSAZLQVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5.C2H6/c1-18-16-13-14(22(2)8-19-13)11-7-12(20-15(11)21-16)9-4-3-5-10(17)6-9;1-2/h3-8H,1-2H3,(H2,18,20,21);1-2H3.
What are the key properties of 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane?
11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane has a molecular weight of 386.30 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-bromophenyl)-N,3-dimethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-amine;ethane is sourced from PubChem (CID 143329185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).