3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C20H22BrN5S — CID 164524689

IUPAC3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(Br)sc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C20H22BrN5S/c1-2-3-4-16-25-17-18(19-14(24-20(17)23)9-15(21)27-19)26(16)11-13-7-5-12(10-22)6-8-13/h5-9H,2-4,10-11,22H2,1H3,(H2,23,24)
InChIKeyNCKGPMPHPHOULL-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.84
Rot. Bonds6

About 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 164524689) has the molecular formula C20H22BrN5S and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID164524689
Molecular FormulaC20H22BrN5S
Molecular Weight444.40 g/mol
Exact Mass443.08
IUPAC Name3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(Br)sc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C20H22BrN5S/c1-2-3-4-16-25-17-18(19-14(24-20(17)23)9-15(21)27-19)26(16)11-13-7-5-12(10-22)6-8-13/h5-9H,2-4,10-11,22H2,1H3,(H2,23,24)
InChIKeyNCKGPMPHPHOULL-UHFFFAOYSA-N
XLogP4.84
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 164524689) is 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(Br)sc3c2n1Cc1ccc(CN)cc1.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is NCKGPMPHPHOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5S/c1-2-3-4-16-25-17-18(19-14(24-20(17)23)9-15(21)27-19)26(16)11-13-7-5-12(10-22)6-8-13/h5-9H,2-4,10-11,22H2,1H3,(H2,23,24).
What are the key properties of 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 444.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)phenyl]methyl]-11-bromo-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 164524689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).