2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

C18H18ClNS — CID 107630952

IUPAC2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1ccc(Cl)c(NC(C)c2sc3ccccc3c2C)c1
InChIInChI=1S/C18H18ClNS/c1-11-8-9-15(19)16(10-11)20-13(3)18-12(2)14-6-4-5-7-17(14)21-18/h4-10,13,20H,1-3H3
InChIKeyHDUMEUARCVDTCP-UHFFFAOYSA-N
MW315.87 g/mol
LogP6.34
Rot. Bonds3

About 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 107630952) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID107630952
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1ccc(Cl)c(NC(C)c2sc3ccccc3c2C)c1
InChIInChI=1S/C18H18ClNS/c1-11-8-9-15(19)16(10-11)20-13(3)18-12(2)14-6-4-5-7-17(14)21-18/h4-10,13,20H,1-3H3
InChIKeyHDUMEUARCVDTCP-UHFFFAOYSA-N
XLogP6.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477562
2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107619151
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
1,3-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrazol-4-amine
CID 102804414
4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
CID 43790401
3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43762871
2-chloro-5-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 103936659
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477540
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 107630952) is 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1ccc(Cl)c(NC(C)c2sc3ccccc3c2C)c1.
What is the InChIKey of 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is HDUMEUARCVDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-11-8-9-15(19)16(10-11)20-13(3)18-12(2)14-6-4-5-7-17(14)21-18/h4-10,13,20H,1-3H3.
What are the key properties of 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline has a molecular weight of 315.87 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 107630952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).