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

C14H20INS — CID 107859499

IUPACN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCC1Cc2ccccc2S1
InChIInChI=1S/C14H20INS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyWMVBMMJOYLNZDH-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.75
Rot. Bonds5

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

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine (PubChem CID 107859499) has the molecular formula C14H20INS and a molecular weight of 361.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
PubChem CID107859499
Molecular FormulaC14H20INS
Molecular Weight361.29 g/mol
Exact Mass361.04
IUPAC NameN-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCC1Cc2ccccc2S1
InChIInChI=1S/C14H20INS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3
InChIKeyWMVBMMJOYLNZDH-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine (CID 107859499) is N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine is CC(C)C(CI)NCC1Cc2ccccc2S1.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine?
The InChIKey is WMVBMMJOYLNZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INS/c1-10(2)13(8-15)16-9-12-7-11-5-3-4-6-14(11)17-12/h3-6,10,12-13,16H,7-9H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine?
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine has a molecular weight of 361.29 g/mol, XLogP of 3.75, 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-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine is sourced from PubChem (CID 107859499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).