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

C14H21FN2O — CID 66365258

IUPAC3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H21FN2O/c1-10(5-6-16)17(2)9-13-8-11-7-12(15)3-4-14(11)18-13/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3
InChIKeyWRZYNUKRACQIFP-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.80
Rot. Bonds5

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

3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine (PubChem CID 66365258) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
PubChem CID66365258
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H21FN2O/c1-10(5-6-16)17(2)9-13-8-11-7-12(15)3-4-14(11)18-13/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3
InChIKeyWRZYNUKRACQIFP-UHFFFAOYSA-N
XLogP1.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine with MolForge

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Related Compounds

3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
CID 66364711
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
CID 81194067
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
4-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121920
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360114
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N,N',2-trimethylpropane-1,3-diamine
CID 106915990
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpentan-1-amine
CID 66360894
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
2-(2-chloroethoxy)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylethanamine
CID 114242591
N'-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 66365452

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine (CID 66365258) is 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine is CC(CCN)N(C)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is WRZYNUKRACQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10(5-6-16)17(2)9-13-8-11-7-12(15)3-4-14(11)18-13/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3.
What are the key properties of 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine?
3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 252.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 66365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).