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

C14H20ClNS — CID 79244267

IUPAC1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCC1CSc2ccccc21
InChIInChI=1S/C14H20ClNS/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
InChIKeyABWHTWAJAQGZJH-UHFFFAOYSA-N
MW269.84 g/mol
LogP3.73
Rot. Bonds5

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

1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine (PubChem CID 79244267) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
PubChem CID79244267
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
SMILESCC(C)C(CCl)NCC1CSc2ccccc21
InChIInChI=1S/C14H20ClNS/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
InChIKeyABWHTWAJAQGZJH-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine (CID 79244267) is 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine is CC(C)C(CCl)NCC1CSc2ccccc21.
What is the InChIKey of 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine?
The InChIKey is ABWHTWAJAQGZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/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 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine?
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine has a molecular weight of 269.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79244267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).