2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol

C33H47N5O2 — CID 170744267

IUPAC2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCCN(Cc3ccccc3)CCN(Cc3cc(C)cc(CN)c3O)CCC2)c1
InChIInChI=1S/C33H47N5O2/c1-25-16-28(20-34)32(39)30(18-25)23-36-10-6-12-37(22-27-8-4-3-5-9-27)14-15-38(13-7-11-36)24-31-19-26(2)17-29(21-35)33(31)40/h3-5,8-9,16-19,39-40H,6-7,10-15,20-24,34-35H2,1-2H3
InChIKeyFPJYUKSOSHRYSC-UHFFFAOYSA-N
MW545.77 g/mol
LogP4.23
Rot. Bonds8

About 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol

2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol (PubChem CID 170744267) has the molecular formula C33H47N5O2 and a molecular weight of 545.77 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
PubChem CID170744267
Molecular FormulaC33H47N5O2
Molecular Weight545.77 g/mol
Exact Mass545.37
IUPAC Name2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCCN(Cc3ccccc3)CCN(Cc3cc(C)cc(CN)c3O)CCC2)c1
InChIInChI=1S/C33H47N5O2/c1-25-16-28(20-34)32(39)30(18-25)23-36-10-6-12-37(22-27-8-4-3-5-9-27)14-15-38(13-7-11-36)24-31-19-26(2)17-29(21-35)33(31)40/h3-5,8-9,16-19,39-40H,6-7,10-15,20-24,34-35H2,1-2H3
InChIKeyFPJYUKSOSHRYSC-UHFFFAOYSA-N
XLogP4.23
TPSA102.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-6-[[8-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-4-yl]methyl]-4-methylphenol
CID 177196181
1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
CID 177057650
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
CID 170744291
3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
CID 170744208
N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
CID 170744226
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
1-benzylpyrrolidine;propane
CID 143692089

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol?
The IUPAC name of 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol (CID 170744267) is 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol is Cc1cc(CN)c(O)c(CN2CCCN(Cc3ccccc3)CCN(Cc3cc(C)cc(CN)c3O)CCC2)c1.
What is the InChIKey of 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol?
The InChIKey is FPJYUKSOSHRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O2/c1-25-16-28(20-34)32(39)30(18-25)23-36-10-6-12-37(22-27-8-4-3-5-9-27)14-15-38(13-7-11-36)24-31-19-26(2)17-29(21-35)33(31)40/h3-5,8-9,16-19,39-40H,6-7,10-15,20-24,34-35H2,1-2H3.
What are the key properties of 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol?
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol has a molecular weight of 545.77 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol is sourced from PubChem (CID 170744267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).