3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine

C37H71NO3Si — CID 54176427

IUPAC3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine
SMILESCCCCCCCCCCCCCCCCCCC(C)(C[Si](OCC)(OCC)OCC)C(N)(CC)Cc1ccccc1
InChIInChI=1S/C37H71NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-36(6,34-42(39-9-3,40-10-4)41-11-5)37(38,8-2)33-35-30-27-26-28-31-35/h26-28,30-31H,7-25,29,32-34,38H2,1-6H3
InChIKeyOYRXTKOUAIRQCZ-UHFFFAOYSA-N
MW606.07 g/mol
LogP11.04
Rot. Bonds29

About 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine

3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine (PubChem CID 54176427) has the molecular formula C37H71NO3Si and a molecular weight of 606.07 g/mol. Its IUPAC name is 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine.

Molecular Properties

Compound Name3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine
PubChem CID54176427
Molecular FormulaC37H71NO3Si
Molecular Weight606.07 g/mol
Exact Mass605.52
IUPAC Name3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine
SMILESCCCCCCCCCCCCCCCCCCC(C)(C[Si](OCC)(OCC)OCC)C(N)(CC)Cc1ccccc1
InChIInChI=1S/C37H71NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-36(6,34-42(39-9-3,40-10-4)41-11-5)37(38,8-2)33-35-30-27-26-28-31-35/h26-28,30-31H,7-25,29,32-34,38H2,1-6H3
InChIKeyOYRXTKOUAIRQCZ-UHFFFAOYSA-N
XLogP11.04
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-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

2,2-diethylundecylbenzene
CID 151975771
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
CID 69022201
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
8-benzylpentadecan-8-ol
CID 13016086
[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
CID 150326178
dodecyl-diethoxy-(4-phenylmethoxybutoxy)silane
CID 86258533
2-phenyldecan-2-amine
CID 63408050
1,1-diphenyldodecan-1-amine
CID 19925745
2-phenylicosan-2-amine;hydrochloride
CID 173065845
3,3-dimethyltetradecylbenzene
CID 141108755
3-[3-aminopropyl(diethoxy)silyl]oxy-1-phenylpentan-3-amine
CID 175434467

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine?
The IUPAC name of 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine (CID 54176427) is 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine.
What is the SMILES notation for 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine?
The canonical SMILES for 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine is CCCCCCCCCCCCCCCCCCC(C)(C[Si](OCC)(OCC)OCC)C(N)(CC)Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine?
The InChIKey is OYRXTKOUAIRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO3Si/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-36(6,34-42(39-9-3,40-10-4)41-11-5)37(38,8-2)33-35-30-27-26-28-31-35/h26-28,30-31H,7-25,29,32-34,38H2,1-6H3.
What are the key properties of 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine?
3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine has a molecular weight of 606.07 g/mol, XLogP of 11.04, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-4-(triethoxysilylmethyl)docosan-3-amine is sourced from PubChem (CID 54176427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).