N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine

C14H20INO — CID 107859372

IUPACN-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCC1COc2ccccc21
InChIInChI=1S/C14H20INO/c1-10(2)13(7-15)16-8-11-9-17-14-6-4-3-5-12(11)14/h3-6,10-11,13,16H,7-9H2,1-2H3
InChIKeyKRPNODDTIMXYHD-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.21
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine

N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine (PubChem CID 107859372) has the molecular formula C14H20INO and a molecular weight of 345.22 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine
PubChem CID107859372
Molecular FormulaC14H20INO
Molecular Weight345.22 g/mol
Exact Mass345.06
IUPAC NameN-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCC1COc2ccccc21
InChIInChI=1S/C14H20INO/c1-10(2)13(7-15)16-8-11-9-17-14-6-4-3-5-12(11)14/h3-6,10-11,13,16H,7-9H2,1-2H3
InChIKeyKRPNODDTIMXYHD-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)ethanamine
CID 79227058
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
(1S)-1-cyclopentyl-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)ethanamine
CID 81395215
(1S)-1-(2-bromophenyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)ethanamine
CID 81383137
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)hexan-3-amine
CID 79226351
ethyl 2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoate
CID 79226267
1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
CID 114177536
1-cyclopropyl-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-2-amine
CID 79226758
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365124
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 79241606
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethoxy-3-methylbutan-2-amine
CID 103275857
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanesulfonamide
CID 110751798

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine (CID 107859372) is N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine is CC(C)C(CI)NCC1COc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The InChIKey is KRPNODDTIMXYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO/c1-10(2)13(7-15)16-8-11-9-17-14-6-4-3-5-12(11)14/h3-6,10-11,13,16H,7-9H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine?
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine has a molecular weight of 345.22 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-iodo-3-methylbutan-2-amine is sourced from PubChem (CID 107859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).