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

C17H16ClNS — CID 114909572

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C17H16ClNS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3
InChIKeyBQUGNDLJCODBNY-UHFFFAOYSA-N
MW301.84 g/mol
LogP6.04
Rot. Bonds3

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

N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline (PubChem CID 114909572) has the molecular formula C17H16ClNS and a molecular weight of 301.84 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
PubChem CID114909572
Molecular FormulaC17H16ClNS
Molecular Weight301.84 g/mol
Exact Mass301.07
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C17H16ClNS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3
InChIKeyBQUGNDLJCODBNY-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.84
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
4-[1-(1-benzothiophen-2-yl)ethylamino]-2,6-dichlorophenol
CID 107678990
4-[1-(1-benzothiophen-2-yl)ethylamino]-2-chlorobenzonitrile
CID 114909699
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 114909599
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4-dichloroaniline
CID 114909583
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
3-chloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-methylaniline
CID 43105437

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline (CID 114909572) is N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline is Cc1ccc(NC(C)c2cc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The InChIKey is BQUGNDLJCODBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS/c1-11-7-8-14(10-15(11)18)19-12(2)17-9-13-5-3-4-6-16(13)20-17/h3-10,12,19H,1-2H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline has a molecular weight of 301.84 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 114909572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).