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]amino]ethanol

C18H17ClN6O — CID 11210867

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]amino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(NCCO)nc2n2cncc12
InChIInChI=1S/C18H17ClN6O/c1-11-3-2-4-12(19)16(11)24-17-14-9-20-10-25(14)18-13(22-17)5-6-15(23-18)21-7-8-26/h2-6,9-10,26H,7-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyPDDJFHPVBWPORY-UHFFFAOYSA-N
MW368.83 g/mol
LogP3.39
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]amino]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]amino]ethanol (PubChem CID 11210867) has the molecular formula C18H17ClN6O and a molecular weight of 368.83 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]amino]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]amino]ethanol
PubChem CID11210867
Molecular FormulaC18H17ClN6O
Molecular Weight368.83 g/mol
Exact Mass368.12
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]amino]ethanol
SMILESCc1cccc(Cl)c1Nc1nc2ccc(NCCO)nc2n2cncc12
InChIInChI=1S/C18H17ClN6O/c1-11-3-2-4-12(19)16(11)24-17-14-9-20-10-25(14)18-13(22-17)5-6-15(23-18)21-7-8-26/h2-6,9-10,26H,7-8H2,1H3,(H,21,23)(H,22,24)
InChIKeyPDDJFHPVBWPORY-UHFFFAOYSA-N
XLogP3.39
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 53.39
H-Bond Donors ≤ 53
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]amino]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]amino]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]amino]ethanol (CID 11210867) 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]amino]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]amino]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]amino]ethanol is Cc1cccc(Cl)c1Nc1nc2ccc(NCCO)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]amino]ethanol?
The InChIKey is PDDJFHPVBWPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O/c1-11-3-2-4-12(19)16(11)24-17-14-9-20-10-25(14)18-13(22-17)5-6-15(23-18)21-7-8-26/h2-6,9-10,26H,7-8H2,1H3,(H,21,23)(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]amino]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]amino]ethanol has a molecular weight of 368.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 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]amino]ethanol is sourced from PubChem (CID 11210867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).