N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline

C16H14ClNS — CID 65026198

IUPACN-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
SMILESClCc1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H14ClNS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,18H,9-10H2
InChIKeyGDXDFEGCDNKLPV-UHFFFAOYSA-N
MW287.82 g/mol
LogP5.25
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline

N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline (PubChem CID 65026198) has the molecular formula C16H14ClNS and a molecular weight of 287.82 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
PubChem CID65026198
Molecular FormulaC16H14ClNS
Molecular Weight287.82 g/mol
Exact Mass287.05
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
SMILESClCc1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H14ClNS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,18H,9-10H2
InChIKeyGDXDFEGCDNKLPV-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.82
LogP ≤ 55.25
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

2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
CID 60981341
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
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N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
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N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
N-(1-benzothiophen-3-ylmethyl)-1H-indazol-5-amine
CID 62699427
N-(1-benzothiophen-3-ylmethyl)quinolin-3-amine
CID 62699615
N-(1-benzothiophen-3-ylmethyl)-2-chloropyridin-3-amine
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CID 65026043

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline (CID 65026198) is N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline is ClCc1ccc(NCc2csc3ccccc23)cc1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline?
The InChIKey is GDXDFEGCDNKLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,18H,9-10H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline?
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline has a molecular weight of 287.82 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline is sourced from PubChem (CID 65026198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).