10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine

C18H18ClN7 — CID 54170912

IUPAC10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
SMILESCc1cccc(Cl)c1Nc1nc2c(CCN)cc(N)nc2n2cncc12
InChIInChI=1S/C18H18ClN7/c1-10-3-2-4-12(19)15(10)24-17-13-8-22-9-26(13)18-16(25-17)11(5-6-20)7-14(21)23-18/h2-4,7-9H,5-6,20H2,1H3,(H2,21,23)(H,24,25)
InChIKeyOUYPORACESCRAJ-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.07
Rot. Bonds4

About 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine

10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine (PubChem CID 54170912) has the molecular formula C18H18ClN7 and a molecular weight of 367.84 g/mol. Its IUPAC name is 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine.

Molecular Properties

Compound Name10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
PubChem CID54170912
Molecular FormulaC18H18ClN7
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
SMILESCc1cccc(Cl)c1Nc1nc2c(CCN)cc(N)nc2n2cncc12
InChIInChI=1S/C18H18ClN7/c1-10-3-2-4-12(19)15(10)24-17-13-8-22-9-26(13)18-16(25-17)11(5-6-20)7-14(21)23-18/h2-4,7-9H,5-6,20H2,1H3,(H2,21,23)(H,24,25)
InChIKeyOUYPORACESCRAJ-UHFFFAOYSA-N
XLogP3.07
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The IUPAC name of 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine (CID 54170912) is 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine.
What is the SMILES notation for 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The canonical SMILES for 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine is Cc1cccc(Cl)c1Nc1nc2c(CCN)cc(N)nc2n2cncc12.
What is the InChIKey of 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
The InChIKey is OUYPORACESCRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7/c1-10-3-2-4-12(19)15(10)24-17-13-8-22-9-26(13)18-16(25-17)11(5-6-20)7-14(21)23-18/h2-4,7-9H,5-6,20H2,1H3,(H2,21,23)(H,24,25).
What are the key properties of 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine?
10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine has a molecular weight of 367.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine is sourced from PubChem (CID 54170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).