2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane

C16H30N2O2 — CID 144696091

IUPAC2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane
SMILESC.C/N=C/c1ccc(CCC(N)(CO)CO)cc1.CC
InChIInChI=1S/C13H20N2O2.C2H6.CH4/c1-15-8-12-4-2-11(3-5-12)6-7-13(14,9-16)10-17;1-2;/h2-5,8,16-17H,6-7,9-10,14H2,1H3;1-2H3;1H4/b15-8+;;
InChIKeyADJVFLHTRBKNJG-OLIKVXRNSA-N
MW282.43 g/mol
LogP2.01
Rot. Bonds6

About 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane

2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane (PubChem CID 144696091) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane.

Molecular Properties

Compound Name2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane
PubChem CID144696091
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane
SMILESC.C/N=C/c1ccc(CCC(N)(CO)CO)cc1.CC
InChIInChI=1S/C13H20N2O2.C2H6.CH4/c1-15-8-12-4-2-11(3-5-12)6-7-13(14,9-16)10-17;1-2;/h2-5,8,16-17H,6-7,9-10,14H2,1H3;1-2H3;1H4/b15-8+;;
InChIKeyADJVFLHTRBKNJG-OLIKVXRNSA-N
XLogP2.01
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate
CID 144501961
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
CID 44587276
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane?
The IUPAC name of 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane (CID 144696091) is 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane.
What is the SMILES notation for 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane?
The canonical SMILES for 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane is C.C/N=C/c1ccc(CCC(N)(CO)CO)cc1.CC.
What is the InChIKey of 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane?
The InChIKey is ADJVFLHTRBKNJG-OLIKVXRNSA-N. The full InChI is InChI=1S/C13H20N2O2.C2H6.CH4/c1-15-8-12-4-2-11(3-5-12)6-7-13(14,9-16)10-17;1-2;/h2-5,8,16-17H,6-7,9-10,14H2,1H3;1-2H3;1H4/b15-8+;;.
What are the key properties of 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane?
2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane has a molecular weight of 282.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane is sourced from PubChem (CID 144696091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).