5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine

C36H76N2O4 — CID 143443549

IUPAC5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine
SMILESCCCCC(C)(C)COCC(COCC(C)(C)CCC)(COCC(C)(C)CC(C)(C)N)COCC(C)(C)CC(C)(C)N
InChIInChI=1S/C36H76N2O4/c1-15-17-19-31(5,6)23-40-27-36(26-39-22-30(3,4)18-16-2,28-41-24-32(7,8)20-34(11,12)37)29-42-25-33(9,10)21-35(13,14)38/h15-29,37-38H2,1-14H3
InChIKeyXBBKFGWQCFZSEZ-UHFFFAOYSA-N
MW601.01 g/mol
LogP8.39
Rot. Bonds25

About 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine

5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine (PubChem CID 143443549) has the molecular formula C36H76N2O4 and a molecular weight of 601.01 g/mol. Its IUPAC name is 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Name5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine
PubChem CID143443549
Molecular FormulaC36H76N2O4
Molecular Weight601.01 g/mol
Exact Mass600.58
IUPAC Name5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine
SMILESCCCCC(C)(C)COCC(COCC(C)(C)CCC)(COCC(C)(C)CC(C)(C)N)COCC(C)(C)CC(C)(C)N
InChIInChI=1S/C36H76N2O4/c1-15-17-19-31(5,6)23-40-27-36(26-39-22-30(3,4)18-16-2,28-41-24-32(7,8)20-34(11,12)37)29-42-25-33(9,10)21-35(13,14)38/h15-29,37-38H2,1-14H3
InChIKeyXBBKFGWQCFZSEZ-UHFFFAOYSA-N
XLogP8.39
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine (CID 143443549) is 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine is CCCCC(C)(C)COCC(COCC(C)(C)CCC)(COCC(C)(C)CC(C)(C)N)COCC(C)(C)CC(C)(C)N.
What is the InChIKey of 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine?
The InChIKey is XBBKFGWQCFZSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N2O4/c1-15-17-19-31(5,6)23-40-27-36(26-39-22-30(3,4)18-16-2,28-41-24-32(7,8)20-34(11,12)37)29-42-25-33(9,10)21-35(13,14)38/h15-29,37-38H2,1-14H3.
What are the key properties of 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine?
5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine has a molecular weight of 601.01 g/mol, XLogP of 8.39, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-amino-2,2,4-trimethylpentoxy)methyl]-2-(2,2-dimethylhexoxymethyl)-3-(2,2-dimethylpentoxy)propoxy]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 143443549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).