2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline

C16H16ClNS — CID 79225982

IUPAC2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESClCc1ccccc1NCC1CSc2ccccc21
InChIInChI=1S/C16H16ClNS/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,13,18H,9-11H2
InChIKeyLBLYOEZDUFJVHB-UHFFFAOYSA-N
MW289.83 g/mol
LogP4.73
Rot. Bonds4

About 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline

2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (PubChem CID 79225982) has the molecular formula C16H16ClNS and a molecular weight of 289.83 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
PubChem CID79225982
Molecular FormulaC16H16ClNS
Molecular Weight289.83 g/mol
Exact Mass289.07
IUPAC Name2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
SMILESClCc1ccccc1NCC1CSc2ccccc21
InChIInChI=1S/C16H16ClNS/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,13,18H,9-11H2
InChIKeyLBLYOEZDUFJVHB-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-propylaniline
CID 79220693
3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
CID 107633521
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79220622
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
CID 79223316
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
CID 79221632

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline (CID 79225982) is 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is ClCc1ccccc1NCC1CSc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
The InChIKey is LBLYOEZDUFJVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNS/c17-9-12-5-1-3-7-15(12)18-10-13-11-19-16-8-4-2-6-14(13)16/h1-8,13,18H,9-11H2.
What are the key properties of 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline?
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline has a molecular weight of 289.83 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline is sourced from PubChem (CID 79225982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).