N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline

C16H14BrNS — CID 63445567

IUPACN-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1csc2ccccc12
InChIInChI=1S/C16H14BrNS/c1-11-6-7-13(17)8-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyNQVZBHITLOGZAE-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.58
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline

N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline (PubChem CID 63445567) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
PubChem CID63445567
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1csc2ccccc12
InChIInChI=1S/C16H14BrNS/c1-11-6-7-13(17)8-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3
InChIKeyNQVZBHITLOGZAE-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline (CID 63445567) is N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline is Cc1ccc(Br)cc1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline?
The InChIKey is NQVZBHITLOGZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS/c1-11-6-7-13(17)8-15(11)18-9-12-10-19-16-5-3-2-4-14(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline?
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline has a molecular weight of 332.27 g/mol, XLogP of 5.58, 3 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)-5-bromo-2-methylaniline is sourced from PubChem (CID 63445567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).