2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol

C19H19ClN6O — CID 11280527

IUPAC2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12
InChIInChI=1S/C19H19ClN6O/c1-12-4-3-5-13(20)17(12)24-18-15-10-21-11-26(15)19-14(22-18)6-7-16(23-19)25(2)8-9-27/h3-7,10-11,27H,8-9H2,1-2H3,(H,22,24)
InChIKeyPABRSIHGWZNAAQ-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.41
Rot. Bonds5

About 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol

2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol (PubChem CID 11280527) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
PubChem CID11280527
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12
InChIInChI=1S/C19H19ClN6O/c1-12-4-3-5-13(20)17(12)24-18-15-10-21-11-26(15)19-14(22-18)6-7-16(23-19)25(2)8-9-27/h3-7,10-11,27H,8-9H2,1-2H3,(H,22,24)
InChIKeyPABRSIHGWZNAAQ-UHFFFAOYSA-N
XLogP3.41
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol (CID 11280527) is 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol is Cc1cccc(Cl)c1Nc1nc2ccc(N(C)CCO)nc2n2cncc12.
What is the InChIKey of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
The InChIKey is PABRSIHGWZNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-12-4-3-5-13(20)17(12)24-18-15-10-21-11-26(15)19-14(22-18)6-7-16(23-19)25(2)8-9-27/h3-7,10-11,27H,8-9H2,1-2H3,(H,22,24).
What are the key properties of 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol?
2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol has a molecular weight of 382.86 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol is sourced from PubChem (CID 11280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).