4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol

C28H50N2O — CID 126693282

IUPAC4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol
SMILESCCC(C)(CC)Cc1cc(CCN/C(N)=C(/C)CC(C)C)cc(C(C)(CC)CC)c1O
InChIInChI=1S/C28H50N2O/c1-10-27(8,11-2)19-23-17-22(14-15-30-26(29)21(7)16-20(5)6)18-24(25(23)31)28(9,12-3)13-4/h17-18,20,30-31H,10-16,19,29H2,1-9H3/b26-21-
InChIKeyFMDQIEZUTXDBKB-QLYXXIJNSA-N
MW430.72 g/mol
LogP7.21
Rot. Bonds13

About 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol

4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol (PubChem CID 126693282) has the molecular formula C28H50N2O and a molecular weight of 430.72 g/mol. Its IUPAC name is 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol.

Molecular Properties

Compound Name4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol
PubChem CID126693282
Molecular FormulaC28H50N2O
Molecular Weight430.72 g/mol
Exact Mass430.39
IUPAC Name4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol
SMILESCCC(C)(CC)Cc1cc(CCN/C(N)=C(/C)CC(C)C)cc(C(C)(CC)CC)c1O
InChIInChI=1S/C28H50N2O/c1-10-27(8,11-2)19-23-17-22(14-15-30-26(29)21(7)16-20(5)6)18-24(25(23)31)28(9,12-3)13-4/h17-18,20,30-31H,10-16,19,29H2,1-9H3/b26-21-
InChIKeyFMDQIEZUTXDBKB-QLYXXIJNSA-N
XLogP7.21
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol?
The IUPAC name of 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol (CID 126693282) is 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol.
What is the SMILES notation for 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol?
The canonical SMILES for 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol is CCC(C)(CC)Cc1cc(CCN/C(N)=C(/C)CC(C)C)cc(C(C)(CC)CC)c1O.
What is the InChIKey of 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol?
The InChIKey is FMDQIEZUTXDBKB-QLYXXIJNSA-N. The full InChI is InChI=1S/C28H50N2O/c1-10-27(8,11-2)19-23-17-22(14-15-30-26(29)21(7)16-20(5)6)18-24(25(23)31)28(9,12-3)13-4/h17-18,20,30-31H,10-16,19,29H2,1-9H3/b26-21-.
What are the key properties of 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol?
4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol has a molecular weight of 430.72 g/mol, XLogP of 7.21, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(Z)-1-amino-2,4-dimethylpent-1-enyl]amino]ethyl]-2-(2-ethyl-2-methylbutyl)-6-(3-methylpentan-3-yl)phenol is sourced from PubChem (CID 126693282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).