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

C18H18ClNS — CID 43766577

IUPAC4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1cc(Cl)ccc1NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C18H18ClNS/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyDIAAONNLJXCHBE-UHFFFAOYSA-N
MW315.87 g/mol
LogP6.34
Rot. Bonds3

About 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 43766577) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID43766577
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC Name4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1cc(Cl)ccc1NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C18H18ClNS/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyDIAAONNLJXCHBE-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

2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107630952
5-bromo-2-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477562
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477540
4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107619151
4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43766524
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
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280
4-chloro-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43101529
2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107598212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 43766577) is 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1cc(Cl)ccc1NC(C)c1sc2ccccc2c1C.
What is the InChIKey of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is DIAAONNLJXCHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3.
What are the key properties of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
4-chloro-2-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 4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 43766577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).