N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine

C13H17FN2O — CID 113405179

IUPACN'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H17FN2O/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-16-6-5-15-2/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyOJCVLMYEUBWVIU-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.19
Rot. Bonds5

About N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine

N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine (PubChem CID 113405179) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
PubChem CID113405179
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H17FN2O/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-16-6-5-15-2/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyOJCVLMYEUBWVIU-UHFFFAOYSA-N
XLogP2.19
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.19
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

3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methylamino]propan-1-ol
CID 113410126
N-[(5-methoxy-3-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81048184
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanamine
CID 51105299
1-(3-ethyl-5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 104842839
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
N-[(3-cyclopropyl-5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375397
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505327
7-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]heptanamide
CID 119754041
2-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119306364
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104132
N-[(5-ethoxy-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81049006

Frequently Asked Questions

What is the IUPAC name of N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine (CID 113405179) is N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine is CNCCNCc1oc2ccc(F)cc2c1C.
What is the InChIKey of N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is OJCVLMYEUBWVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-11-7-10(14)3-4-12(11)17-13(9)8-16-6-5-15-2/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine?
N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 236.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 113405179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).