N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine

C49H101NO2 — CID 123724415

IUPACN-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OCNCCCC(C)(C)OCCC(C)C
InChIInChI=1S/C49H101NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-48(51-46-50-44-39-43-49(5,6)52-45-42-47(3)4)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h47-48,50H,7-46H2,1-6H3
InChIKeyWUGIMMOCOJRCRF-UHFFFAOYSA-N
MW736.35 g/mol
LogP16.84
Rot. Bonds45

About N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine

N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine (PubChem CID 123724415) has the molecular formula C49H101NO2 and a molecular weight of 736.35 g/mol. Its IUPAC name is N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine.

Molecular Properties

Compound NameN-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine
PubChem CID123724415
Molecular FormulaC49H101NO2
Molecular Weight736.35 g/mol
Exact Mass735.78
IUPAC NameN-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OCNCCCC(C)(C)OCCC(C)C
InChIInChI=1S/C49H101NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-48(51-46-50-44-39-43-49(5,6)52-45-42-47(3)4)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h47-48,50H,7-46H2,1-6H3
InChIKeyWUGIMMOCOJRCRF-UHFFFAOYSA-N
XLogP16.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.35
LogP ≤ 516.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-6-methyl-6-(3-methylbutoxy)heptane
CID 170630353
N-(6-methylheptyl)octadecan-1-amine
CID 162253708
2-dodecoxy-2-methyltetradecane
CID 158074564
N-hexadecyl-18-methylnonadecan-1-amine
CID 158287107
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
CID 138487255
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 61483947
N-(3-methylbutyl)heptan-1-amine
CID 22348867

Frequently Asked Questions

What is the IUPAC name of N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine?
The IUPAC name of N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine (CID 123724415) is N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine.
What is the SMILES notation for N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine?
The canonical SMILES for N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OCNCCCC(C)(C)OCCC(C)C.
What is the InChIKey of N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine?
The InChIKey is WUGIMMOCOJRCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-48(51-46-50-44-39-43-49(5,6)52-45-42-47(3)4)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h47-48,50H,7-46H2,1-6H3.
What are the key properties of N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine?
N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine has a molecular weight of 736.35 g/mol, XLogP of 16.84, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine is sourced from PubChem (CID 123724415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).