(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine

C11H19NO — CID 142079023

IUPAC(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(C)c(C)o1
InChIInChI=1S/C11H19NO/c1-5-9(3)12-7-11-6-8(2)10(4)13-11/h6,9,12H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyXKASXFZGNAVGEL-VIFPVBQESA-N
MW181.28 g/mol
LogP2.78
Rot. Bonds4

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

(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine (PubChem CID 142079023) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine
PubChem CID142079023
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine
SMILESCC[C@H](C)NCc1cc(C)c(C)o1
InChIInChI=1S/C11H19NO/c1-5-9(3)12-7-11-6-8(2)10(4)13-11/h6,9,12H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyXKASXFZGNAVGEL-VIFPVBQESA-N
XLogP2.78
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine?
The IUPAC name of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine (CID 142079023) is (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine is CC[C@H](C)NCc1cc(C)c(C)o1.
What is the InChIKey of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine?
The InChIKey is XKASXFZGNAVGEL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9(3)12-7-11-6-8(2)10(4)13-11/h6,9,12H,5,7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine?
(2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine has a molecular weight of 181.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4,5-dimethylfuran-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 142079023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).