2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol

C24H37N5O2 — CID 170744074

IUPAC2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCNCCN(Cc3cc(C)cc(CN)c3O)CC2)c1
InChIInChI=1S/C24H37N5O2/c1-17-9-19(13-25)23(30)21(11-17)15-28-5-3-27-4-6-29(8-7-28)16-22-12-18(2)10-20(14-26)24(22)31/h9-12,27,30-31H,3-8,13-16,25-26H2,1-2H3
InChIKeyFBQMTYZLKQEZNY-UHFFFAOYSA-N
MW427.59 g/mol
LogP1.54
Rot. Bonds6

About 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol

2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol (PubChem CID 170744074) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
PubChem CID170744074
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN)c(O)c(CN2CCNCCN(Cc3cc(C)cc(CN)c3O)CC2)c1
InChIInChI=1S/C24H37N5O2/c1-17-9-19(13-25)23(30)21(11-17)15-28-5-3-27-4-6-29(8-7-28)16-22-12-18(2)10-20(14-26)24(22)31/h9-12,27,30-31H,3-8,13-16,25-26H2,1-2H3
InChIKeyFBQMTYZLKQEZNY-UHFFFAOYSA-N
XLogP1.54
TPSA111.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.54
H-Bond Donors ≤ 55
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-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
1-[[3-[[4-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]methylamino]ethane-1,2-diol
CID 170744109
3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide
CID 170744258
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-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117457896
5-methyl-3-(piperazin-1-ylmethyl)-1H-pyridin-2-one
CID 82507416

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol (CID 170744074) is 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol is Cc1cc(CN)c(O)c(CN2CCNCCN(Cc3cc(C)cc(CN)c3O)CC2)c1.
What is the InChIKey of 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol?
The InChIKey is FBQMTYZLKQEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-17-9-19(13-25)23(30)21(11-17)15-28-5-3-27-4-6-29(8-7-28)16-22-12-18(2)10-20(14-26)24(22)31/h9-12,27,30-31H,3-8,13-16,25-26H2,1-2H3.
What are the key properties of 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol?
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol has a molecular weight of 427.59 g/mol, XLogP of 1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 170744074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).