(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine

C14H21N3O — CID 164642370

IUPAC(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine
SMILESCC[C@@H](Cn1ccnc1)NCc1cc(C)c(C)o1
InChIInChI=1S/C14H21N3O/c1-4-13(9-17-6-5-15-10-17)16-8-14-7-11(2)12(3)18-14/h5-7,10,13,16H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyFZCAJJLMSZSQJK-ZDUSSCGKSA-N
MW247.34 g/mol
LogP2.66
Rot. Bonds6

About (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine

(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine (PubChem CID 164642370) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine
PubChem CID164642370
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine
SMILESCC[C@@H](Cn1ccnc1)NCc1cc(C)c(C)o1
InChIInChI=1S/C14H21N3O/c1-4-13(9-17-6-5-15-10-17)16-8-14-7-11(2)12(3)18-14/h5-7,10,13,16H,4,8-9H2,1-3H3/t13-/m0/s1
InChIKeyFZCAJJLMSZSQJK-ZDUSSCGKSA-N
XLogP2.66
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine (CID 164642370) is (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine is CC[C@@H](Cn1ccnc1)NCc1cc(C)c(C)o1.
What is the InChIKey of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine?
The InChIKey is FZCAJJLMSZSQJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-4-13(9-17-6-5-15-10-17)16-8-14-7-11(2)12(3)18-14/h5-7,10,13,16H,4,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine?
(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine has a molecular weight of 247.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]-1-imidazol-1-ylbutan-2-amine is sourced from PubChem (CID 164642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).