N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline

C14H15BrClNO2S — CID 43760286

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
SMILESCOc1cc(OC)c(NC(C)c2sccc2Br)cc1Cl
InChIInChI=1S/C14H15BrClNO2S/c1-8(14-9(15)4-5-20-14)17-11-6-10(16)12(18-2)7-13(11)19-3/h4-8,17H,1-3H3
InChIKeyCQKYBARFAHJQCF-UHFFFAOYSA-N
MW376.70 g/mol
LogP5.35
Rot. Bonds5

About N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline

N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline (PubChem CID 43760286) has the molecular formula C14H15BrClNO2S and a molecular weight of 376.70 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
PubChem CID43760286
Molecular FormulaC14H15BrClNO2S
Molecular Weight376.70 g/mol
Exact Mass374.97
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
SMILESCOc1cc(OC)c(NC(C)c2sccc2Br)cc1Cl
InChIInChI=1S/C14H15BrClNO2S/c1-8(14-9(15)4-5-20-14)17-11-6-10(16)12(18-2)7-13(11)19-3/h4-8,17H,1-3H3
InChIKeyCQKYBARFAHJQCF-UHFFFAOYSA-N
XLogP5.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.70
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,4-dimethoxyaniline
CID 43438965
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
N-[1-(3-bromothiophen-2-yl)ethyl]-2-propan-2-yloxyaniline
CID 43789755
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
(1R)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81397385
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 43766775
3-[1-(3-bromothiophen-2-yl)ethylamino]-4-chloro-N,N-dimethylbenzamide
CID 43789676
4-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethoxyaniline
CID 43438946
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43786855

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline (CID 43760286) is N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline is COc1cc(OC)c(NC(C)c2sccc2Br)cc1Cl.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline?
The InChIKey is CQKYBARFAHJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2S/c1-8(14-9(15)4-5-20-14)17-11-6-10(16)12(18-2)7-13(11)19-3/h4-8,17H,1-3H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline has a molecular weight of 376.70 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline is sourced from PubChem (CID 43760286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).