4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol

C11H19NO2 — CID 115876404

IUPAC4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol
SMILESCc1cc(CNCCC(C)O)c(C)o1
InChIInChI=1S/C11H19NO2/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyFRTJFTJMWQQDKK-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.76
Rot. Bonds5

About 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol

4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol (PubChem CID 115876404) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol
PubChem CID115876404
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol
SMILESCc1cc(CNCCC(C)O)c(C)o1
InChIInChI=1S/C11H19NO2/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyFRTJFTJMWQQDKK-UHFFFAOYSA-N
XLogP1.76
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylfuran-3-yl)methylamino]propane-1,3-diol
CID 115876595
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
4-[(2,5-dimethylthiophen-3-yl)methylamino]butan-2-ol
CID 64911526
N-[(2,5-dimethylfuran-3-yl)methyl]-2-methylsulfonylethanamine
CID 115876171
(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propan-1-ol
CID 103880707
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
N-[(2,5-dimethylfuran-3-yl)methyl]-3-methylbutan-2-amine
CID 115875924
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111580623
1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43163687
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
(2R)-2-N-[(2,5-dimethylfuran-3-yl)methyl]propane-1,2-diamine
CID 104868153
(2S)-2-[(2,5-dimethylfuran-3-yl)methylamino]propanamide
CID 103992303

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol?
The IUPAC name of 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol (CID 115876404) is 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol is Cc1cc(CNCCC(C)O)c(C)o1.
What is the InChIKey of 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol?
The InChIKey is FRTJFTJMWQQDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(13)4-5-12-7-11-6-9(2)14-10(11)3/h6,8,12-13H,4-5,7H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol?
4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol has a molecular weight of 197.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylfuran-3-yl)methylamino]butan-2-ol is sourced from PubChem (CID 115876404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).