2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine

C35H70N4O3 — CID 167243586

IUPAC2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine
SMILESCCCCCCCC(CCCCCC)OCc1cn(CCOCCOCCNCC(CCCC)CCCCCC)nn1
InChIInChI=1S/C35H70N4O3/c1-5-9-13-16-19-23-35(22-18-15-11-7-3)42-32-34-31-39(38-37-34)25-27-41-29-28-40-26-24-36-30-33(20-12-8-4)21-17-14-10-6-2/h31,33,35-36H,5-30,32H2,1-4H3
InChIKeySILWYCCVOXZXIJ-UHFFFAOYSA-N
MW594.97 g/mol
LogP8.89
Rot. Bonds33

About 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine

2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine (PubChem CID 167243586) has the molecular formula C35H70N4O3 and a molecular weight of 594.97 g/mol. Its IUPAC name is 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine.

Molecular Properties

Compound Name2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine
PubChem CID167243586
Molecular FormulaC35H70N4O3
Molecular Weight594.97 g/mol
Exact Mass594.54
IUPAC Name2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine
SMILESCCCCCCCC(CCCCCC)OCc1cn(CCOCCOCCNCC(CCCC)CCCCCC)nn1
InChIInChI=1S/C35H70N4O3/c1-5-9-13-16-19-23-35(22-18-15-11-7-3)42-32-34-31-39(38-37-34)25-27-41-29-28-40-26-24-36-30-33(20-12-8-4)21-17-14-10-6-2/h31,33,35-36H,5-30,32H2,1-4H3
InChIKeySILWYCCVOXZXIJ-UHFFFAOYSA-N
XLogP8.89
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-Methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole
CID 118244294
4-[2-(2-Methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole
CID 118244302
4-[2-(2-Methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole
CID 118244370
1-[2-(2-Methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole
CID 118244371
N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine
CID 123450254
2-methyl-N-[2-[2-[2-[4-(propan-2-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]propan-1-amine
CID 138728364
4-[2-[2-(2-Propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole
CID 154684274
1-(7-Ethoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
CID 154684293
Ethane;1-(7-methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
CID 154684426
1-(7-Methoxyheptyl)-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazole
CID 154684427
2-Methyl-8-[4-[2-[2-(propan-2-ylamino)ethoxy]ethoxymethyl]triazol-1-yl]octan-3-one
CID 155148461
Methane;1-[2-[2-(5-methylhexoxy)ethoxy]ethyl]-4-(propan-2-yloxymethyl)triazole
CID 159433583

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine?
The IUPAC name of 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine (CID 167243586) is 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine.
What is the SMILES notation for 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine?
The canonical SMILES for 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine is CCCCCCCC(CCCCCC)OCc1cn(CCOCCOCCNCC(CCCC)CCCCCC)nn1.
What is the InChIKey of 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine?
The InChIKey is SILWYCCVOXZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N4O3/c1-5-9-13-16-19-23-35(22-18-15-11-7-3)42-32-34-31-39(38-37-34)25-27-41-29-28-40-26-24-36-30-33(20-12-8-4)21-17-14-10-6-2/h31,33,35-36H,5-30,32H2,1-4H3.
What are the key properties of 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine?
2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine has a molecular weight of 594.97 g/mol, XLogP of 8.89, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-[2-[2-[4-(tetradecan-7-yloxymethyl)triazol-1-yl]ethoxy]ethoxy]ethyl]octan-1-amine is sourced from PubChem (CID 167243586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).