2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol

C13H28N2O — CID 103069823

IUPAC2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol
SMILESC=C(CNC(C)C)CN(CCO)CCCC
InChIInChI=1S/C13H28N2O/c1-5-6-7-15(8-9-16)11-13(4)10-14-12(2)3/h12,14,16H,4-11H2,1-3H3
InChIKeyLEORZYLYAYFGNI-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.63
Rot. Bonds10

About 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol

2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol (PubChem CID 103069823) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol
PubChem CID103069823
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol
SMILESC=C(CNC(C)C)CN(CCO)CCCC
InChIInChI=1S/C13H28N2O/c1-5-6-7-15(8-9-16)11-13(4)10-14-12(2)3/h12,14,16H,4-11H2,1-3H3
InChIKeyLEORZYLYAYFGNI-UHFFFAOYSA-N
XLogP1.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol?
The IUPAC name of 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol (CID 103069823) is 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol?
The canonical SMILES for 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol is C=C(CNC(C)C)CN(CCO)CCCC.
What is the InChIKey of 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol?
The InChIKey is LEORZYLYAYFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-6-7-15(8-9-16)11-13(4)10-14-12(2)3/h12,14,16H,4-11H2,1-3H3.
What are the key properties of 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol?
2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol has a molecular weight of 228.38 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-[(propan-2-ylamino)methyl]prop-2-enyl]amino]ethanol is sourced from PubChem (CID 103069823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).