1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol

C21H44N4O3 — CID 169424767

IUPAC1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol
SMILESC=CN(CC(O)CC)CN(C=C)CC(O)CC.C=CN(CNC)CC(O)CC
InChIInChI=1S/C13H26N2O2.C8H18N2O/c1-5-12(16)9-14(7-3)11-15(8-4)10-13(17)6-2;1-4-8(11)6-10(5-2)7-9-3/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3;5,8-9,11H,2,4,6-7H2,1,3H3
InChIKeyDJZDXLNTRPIOIJ-UHFFFAOYSA-N
MW400.61 g/mol
LogP1.76
Rot. Bonds16

About 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol

1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol (PubChem CID 169424767) has the molecular formula C21H44N4O3 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol
PubChem CID169424767
Molecular FormulaC21H44N4O3
Molecular Weight400.61 g/mol
Exact Mass400.34
IUPAC Name1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol
SMILESC=CN(CC(O)CC)CN(C=C)CC(O)CC.C=CN(CNC)CC(O)CC
InChIInChI=1S/C13H26N2O2.C8H18N2O/c1-5-12(16)9-14(7-3)11-15(8-4)10-13(17)6-2;1-4-8(11)6-10(5-2)7-9-3/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3;5,8-9,11H,2,4,6-7H2,1,3H3
InChIKeyDJZDXLNTRPIOIJ-UHFFFAOYSA-N
XLogP1.76
TPSA82.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol with MolForge

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Related Compounds

N-methylmethanamine;pentan-3-ol
CID 143532118
2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium
CID 87595944
1-[2-hydroxybutyl(oxido)amino]butan-2-ol
CID 88520164
(3S)-hex-5-en-3-ol
CID 10749148
1-(methylamino)butan-2-ol;hydrate
CID 173049330
hex-5-en-3-ol
CID 158321330
3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786
pentan-3-ol
CID 11428
(5E)-octa-5,7-dien-3-ol
CID 12576352
N-[[bis(2-hydroxybutyl)amino]methyl]butanamide
CID 59360326
N,3-dimethylpentan-1-amine;prop-1-ene
CID 171815498
1-[2-aminoethyl(methyl)amino]butan-2-ol
CID 62687204

Frequently Asked Questions

What is the IUPAC name of 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol?
The IUPAC name of 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol (CID 169424767) is 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol.
What is the SMILES notation for 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol?
The canonical SMILES for 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol is C=CN(CC(O)CC)CN(C=C)CC(O)CC.C=CN(CNC)CC(O)CC.
What is the InChIKey of 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol?
The InChIKey is DJZDXLNTRPIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C8H18N2O/c1-5-12(16)9-14(7-3)11-15(8-4)10-13(17)6-2;1-4-8(11)6-10(5-2)7-9-3/h7-8,12-13,16-17H,3-6,9-11H2,1-2H3;5,8-9,11H,2,4,6-7H2,1,3H3.
What are the key properties of 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol?
1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol has a molecular weight of 400.61 g/mol, XLogP of 1.76, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethenyl-[[ethenyl(2-hydroxybutyl)amino]methyl]amino]butan-2-ol;1-[ethenyl(methylaminomethyl)amino]butan-2-ol is sourced from PubChem (CID 169424767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).