1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol

C21H46N2O — CID 58325451

IUPAC1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol
SMILESCCC(CC)CC(C)CNCC(O)CNCC(C)CC(CC)CC
InChIInChI=1S/C21H46N2O/c1-7-19(8-2)11-17(5)13-22-15-21(24)16-23-14-18(6)12-20(9-3)10-4/h17-24H,7-16H2,1-6H3
InChIKeyHWDVSCAYXIBMMJ-UHFFFAOYSA-N
MW342.61 g/mol
LogP4.45
Rot. Bonds16

About 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol

1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol (PubChem CID 58325451) has the molecular formula C21H46N2O and a molecular weight of 342.61 g/mol. Its IUPAC name is 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol
PubChem CID58325451
Molecular FormulaC21H46N2O
Molecular Weight342.61 g/mol
Exact Mass342.36
IUPAC Name1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol
SMILESCCC(CC)CC(C)CNCC(O)CNCC(C)CC(CC)CC
InChIInChI=1S/C21H46N2O/c1-7-19(8-2)11-17(5)13-22-15-21(24)16-23-14-18(6)12-20(9-3)10-4/h17-24H,7-16H2,1-6H3
InChIKeyHWDVSCAYXIBMMJ-UHFFFAOYSA-N
XLogP4.45
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol?
The IUPAC name of 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol (CID 58325451) is 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol.
What is the SMILES notation for 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol?
The canonical SMILES for 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol is CCC(CC)CC(C)CNCC(O)CNCC(C)CC(CC)CC.
What is the InChIKey of 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol?
The InChIKey is HWDVSCAYXIBMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O/c1-7-19(8-2)11-17(5)13-22-15-21(24)16-23-14-18(6)12-20(9-3)10-4/h17-24H,7-16H2,1-6H3.
What are the key properties of 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol?
1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol has a molecular weight of 342.61 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol is sourced from PubChem (CID 58325451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).