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

C13H18ClNOS — CID 79226059

IUPAC2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNOS/c1-16-8-11(14)7-15-6-10-9-17-13-5-3-2-4-12(10)13/h2-5,10-11,15H,6-9H2,1H3
InChIKeyKJDRUTQEGRVSMH-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.72
Rot. Bonds6

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

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 79226059) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
PubChem CID79226059
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNOS/c1-16-8-11(14)7-15-6-10-9-17-13-5-3-2-4-12(10)13/h2-5,10-11,15H,6-9H2,1H3
InChIKeyKJDRUTQEGRVSMH-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-phenylpropan-1-amine
CID 104591357
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methoxy-3-methylbutan-2-amine
CID 79220704
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine (CID 79226059) is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine is COCC(Cl)CNCC1CSc2ccccc21.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine?
The InChIKey is KJDRUTQEGRVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-16-8-11(14)7-15-6-10-9-17-13-5-3-2-4-12(10)13/h2-5,10-11,15H,6-9H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine?
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine is sourced from PubChem (CID 79226059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).