3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol

C13H16FNO2 — CID 113410126

IUPAC3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
SMILESCc1c(CNCCCO)oc2ccc(F)cc12
InChIInChI=1S/C13H16FNO2/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-15-5-2-6-16/h3-4,7,15-16H,2,5-6,8H2,1H3
InChIKeyCOBXDFNOPIKIHN-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.35
Rot. Bonds5

About 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol

3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol (PubChem CID 113410126) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
PubChem CID113410126
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
SMILESCc1c(CNCCCO)oc2ccc(F)cc12
InChIInChI=1S/C13H16FNO2/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-15-5-2-6-16/h3-4,7,15-16H,2,5-6,8H2,1H3
InChIKeyCOBXDFNOPIKIHN-UHFFFAOYSA-N
XLogP2.35
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.35
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

N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
CID 113405179
7-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]heptanamide
CID 119754041
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505327
2-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119306364
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanamine
CID 51105299
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104132
N-[(3-cyclopropyl-5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375397
N-[(5-methoxy-3-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81048184
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350830
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111277950

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol (CID 113410126) is 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol is Cc1c(CNCCCO)oc2ccc(F)cc12.
What is the InChIKey of 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol?
The InChIKey is COBXDFNOPIKIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-15-5-2-6-16/h3-4,7,15-16H,2,5-6,8H2,1H3.
What are the key properties of 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol?
3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol has a molecular weight of 237.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 113410126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).