5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine

C24H52N2O2 — CID 170245653

IUPAC5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine
SMILESCC(C)CC(C)(C)NCCC(C)CC(C)OCCC(C)CC(C)OCCCN
InChIInChI=1S/C24H52N2O2/c1-19(2)18-24(7,8)26-13-10-20(3)16-23(6)28-15-11-21(4)17-22(5)27-14-9-12-25/h19-23,26H,9-18,25H2,1-8H3
InChIKeySIBHTFQGQFSCTD-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.39
Rot. Bonds18

About 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine

5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine (PubChem CID 170245653) has the molecular formula C24H52N2O2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine.

Molecular Properties

Compound Name5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine
PubChem CID170245653
Molecular FormulaC24H52N2O2
Molecular Weight400.69 g/mol
Exact Mass400.40
IUPAC Name5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine
SMILESCC(C)CC(C)(C)NCCC(C)CC(C)OCCC(C)CC(C)OCCCN
InChIInChI=1S/C24H52N2O2/c1-19(2)18-24(7,8)26-13-10-20(3)16-23(6)28-15-11-21(4)17-22(5)27-14-9-12-25/h19-23,26H,9-18,25H2,1-8H3
InChIKeySIBHTFQGQFSCTD-UHFFFAOYSA-N
XLogP5.39
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine?
The IUPAC name of 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine (CID 170245653) is 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine.
What is the SMILES notation for 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine?
The canonical SMILES for 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine is CC(C)CC(C)(C)NCCC(C)CC(C)OCCC(C)CC(C)OCCCN.
What is the InChIKey of 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine?
The InChIKey is SIBHTFQGQFSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N2O2/c1-19(2)18-24(7,8)26-13-10-20(3)16-23(6)28-15-11-21(4)17-22(5)27-14-9-12-25/h19-23,26H,9-18,25H2,1-8H3.
What are the key properties of 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine?
5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine has a molecular weight of 400.69 g/mol, XLogP of 5.39, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-aminopropoxy)-3-methylhexoxy]-N-(2,4-dimethylpentan-2-yl)-3-methylhexan-1-amine is sourced from PubChem (CID 170245653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).