2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine

C27H45N15 — CID 101168096

IUPAC2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine
SMILESCc1c(CNCc2cn(CCN)nn2)c(C)c(CNCc2cn(CCN)nn2)c(C)c1CNCc1cn(CCN)nn1
InChIInChI=1S/C27H45N15/c1-19-25(13-31-10-22-16-40(7-4-28)37-34-22)20(2)27(15-33-12-24-18-42(9-6-30)39-36-24)21(3)26(19)14-32-11-23-17-41(8-5-29)38-35-23/h16-18,31-33H,4-15,28-30H2,1-3H3
InChIKeyBVFSJTKRQKRIRT-UHFFFAOYSA-N
MW579.76 g/mol
LogP-0.87
Rot. Bonds18

About 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine

2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine (PubChem CID 101168096) has the molecular formula C27H45N15 and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine
PubChem CID101168096
Molecular FormulaC27H45N15
Molecular Weight579.76 g/mol
Exact Mass579.40
IUPAC Name2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine
SMILESCc1c(CNCc2cn(CCN)nn2)c(C)c(CNCc2cn(CCN)nn2)c(C)c1CNCc1cn(CCN)nn1
InChIInChI=1S/C27H45N15/c1-19-25(13-31-10-22-16-40(7-4-28)37-34-22)20(2)27(15-33-12-24-18-42(9-6-30)39-36-24)21(3)26(19)14-32-11-23-17-41(8-5-29)38-35-23/h16-18,31-33H,4-15,28-30H2,1-3H3
InChIKeyBVFSJTKRQKRIRT-UHFFFAOYSA-N
XLogP-0.87
TPSA206.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[4-[[(5-ethylthiophen-2-yl)methylamino]methyl]triazol-1-yl]ethanamine
CID 106012253
N-[[1-(2-aminoethyl)triazol-4-yl]methyl]-2,2,3-trimethylbutan-1-amine
CID 114100578
3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268362
2-[4-[(4-aminobutylamino)methyl]triazol-1-yl]ethanol
CID 66269810
[1-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine
CID 172508919
[1-(2-aminoethyl)triazol-4-yl]methanol;hydrochloride
CID 86262352
2-[4-(aminomethyl)triazol-1-yl]-N-ethylethanamine
CID 115460282
2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine
CID 114267373
N-[[1-(2-aminoethyl)triazol-4-yl]methyl]-5-methoxy-1-methylpyrazol-3-amine
CID 114256066
3-[4-[[(4-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269103
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
2-[4-[[26,27,28-tris[[1-(2-aminoethyl)triazol-4-yl]methoxy]-5,11,17,23-tetramethyl-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethanamine
CID 139251753

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine (CID 101168096) is 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine is Cc1c(CNCc2cn(CCN)nn2)c(C)c(CNCc2cn(CCN)nn2)c(C)c1CNCc1cn(CCN)nn1.
What is the InChIKey of 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine?
The InChIKey is BVFSJTKRQKRIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N15/c1-19-25(13-31-10-22-16-40(7-4-28)37-34-22)20(2)27(15-33-12-24-18-42(9-6-30)39-36-24)21(3)26(19)14-32-11-23-17-41(8-5-29)38-35-23/h16-18,31-33H,4-15,28-30H2,1-3H3.
What are the key properties of 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine?
2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine has a molecular weight of 579.76 g/mol, XLogP of -0.87, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-bis[[[1-(2-aminoethyl)triazol-4-yl]methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 101168096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).