3-methyl-2,3-dioctadecoxybutan-1-amine

C41H85NO2 — CID 146317626

IUPAC3-methyl-2,3-dioctadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40(39-42)41(3,4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39,42H2,1-4H3
InChIKeyBNSUCMLMAXHZIY-UHFFFAOYSA-N
MW624.14 g/mol
LogP13.65
Rot. Bonds38

About 3-methyl-2,3-dioctadecoxybutan-1-amine

3-methyl-2,3-dioctadecoxybutan-1-amine (PubChem CID 146317626) has the molecular formula C41H85NO2 and a molecular weight of 624.14 g/mol. Its IUPAC name is 3-methyl-2,3-dioctadecoxybutan-1-amine.

Molecular Properties

Compound Name3-methyl-2,3-dioctadecoxybutan-1-amine
PubChem CID146317626
Molecular FormulaC41H85NO2
Molecular Weight624.14 g/mol
Exact Mass623.66
IUPAC Name3-methyl-2,3-dioctadecoxybutan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40(39-42)41(3,4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39,42H2,1-4H3
InChIKeyBNSUCMLMAXHZIY-UHFFFAOYSA-N
XLogP13.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2,3-dioctadecoxybutan-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-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide
CID 175210993
2,2-dimethyl-3-pentoxypentane
CID 23119504
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
3-(2,2,3,3-tetramethyldodecan-4-yloxy)propan-1-amine
CID 150273331
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
octoxymethanediamine
CID 142625053
(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide
CID 87894287
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
tert-butyl 2-heptoxypropanoate
CID 66337184
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dioctadecoxybutan-1-amine?
The IUPAC name of 3-methyl-2,3-dioctadecoxybutan-1-amine (CID 146317626) is 3-methyl-2,3-dioctadecoxybutan-1-amine.
What is the SMILES notation for 3-methyl-2,3-dioctadecoxybutan-1-amine?
The canonical SMILES for 3-methyl-2,3-dioctadecoxybutan-1-amine is CCCCCCCCCCCCCCCCCCOC(CN)C(C)(C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-methyl-2,3-dioctadecoxybutan-1-amine?
The InChIKey is BNSUCMLMAXHZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40(39-42)41(3,4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,5-39,42H2,1-4H3.
What are the key properties of 3-methyl-2,3-dioctadecoxybutan-1-amine?
3-methyl-2,3-dioctadecoxybutan-1-amine has a molecular weight of 624.14 g/mol, XLogP of 13.65, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dioctadecoxybutan-1-amine is sourced from PubChem (CID 146317626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).