1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine

C15H21ClFNO — CID 106353817

IUPAC1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H21ClFNO/c1-10(2)14(5-6-16)18-9-13-8-11-7-12(17)3-4-15(11)19-13/h3-4,7,10,13-14,18H,5-6,8-9H2,1-2H3
InChIKeyOEFJXBVRGDJHIV-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.37
Rot. Bonds6

About 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine

1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine (PubChem CID 106353817) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
PubChem CID106353817
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C15H21ClFNO/c1-10(2)14(5-6-16)18-9-13-8-11-7-12(17)3-4-15(11)19-13/h3-4,7,10,13-14,18H,5-6,8-9H2,1-2H3
InChIKeyOEFJXBVRGDJHIV-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
1-cyclopropyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66364285
2-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938249
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66364892
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66363725
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
(1R)-1-cyclohexyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 81385411
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 66363325
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364235
(1R)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81409531
2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 66362279
1-(2,5-dimethylfuran-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66364691

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine (CID 106353817) is 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine is CC(C)C(CCCl)NCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine?
The InChIKey is OEFJXBVRGDJHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-10(2)14(5-6-16)18-9-13-8-11-7-12(17)3-4-15(11)19-13/h3-4,7,10,13-14,18H,5-6,8-9H2,1-2H3.
What are the key properties of 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine has a molecular weight of 285.79 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).