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

C12H16ClNS — CID 79224418

IUPAC1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
SMILESCC(CCl)NCC1Cc2ccccc2S1
InChIInChI=1S/C12H16ClNS/c1-9(7-13)14-8-11-6-10-4-2-3-5-12(10)15-11/h2-5,9,11,14H,6-8H2,1H3
InChIKeyYBYNKBPJCJPVBX-UHFFFAOYSA-N
MW241.79 g/mol
LogP2.92
Rot. Bonds4

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

1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine (PubChem CID 79224418) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
PubChem CID79224418
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
SMILESCC(CCl)NCC1Cc2ccccc2S1
InChIInChI=1S/C12H16ClNS/c1-9(7-13)14-8-11-6-10-4-2-3-5-12(10)15-11/h2-5,9,11,14H,6-8H2,1H3
InChIKeyYBYNKBPJCJPVBX-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 52.92
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

(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methoxypropan-2-amine
CID 79213714
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)hexan-2-amine
CID 79223008
(1R)-1-(4-chlorophenyl)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)ethanamine
CID 81353201
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylsulfinylbutan-2-amine
CID 113493468
1-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbutan-2-amine
CID 107859245
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-iodo-3-methylbutan-2-amine
CID 107859499
(1R)-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(2-methylphenyl)ethanamine
CID 81374444
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 79222243
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
5-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-1-amine
CID 114150798

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine?
The IUPAC name of 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine (CID 79224418) is 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine?
The canonical SMILES for 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine is CC(CCl)NCC1Cc2ccccc2S1.
What is the InChIKey of 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine?
The InChIKey is YBYNKBPJCJPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-9(7-13)14-8-11-6-10-4-2-3-5-12(10)15-11/h2-5,9,11,14H,6-8H2,1H3.
What are the key properties of 1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine?
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine has a molecular weight of 241.79 g/mol, XLogP of 2.92, 4 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-2-ylmethyl)propan-2-amine is sourced from PubChem (CID 79224418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).