N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline

C14H16BrNOS — CID 43778897

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NC(C)c2sccc2Br)c1
InChIInChI=1S/C14H16BrNOS/c1-10(14-13(15)6-7-18-14)16-12-5-3-4-11(8-12)9-17-2/h3-8,10,16H,9H2,1-2H3
InChIKeyWYTBATVGMYUJNB-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.83
Rot. Bonds5

About N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline

N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline (PubChem CID 43778897) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
PubChem CID43778897
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NC(C)c2sccc2Br)c1
InChIInChI=1S/C14H16BrNOS/c1-10(14-13(15)6-7-18-14)16-12-5-3-4-11(8-12)9-17-2/h3-8,10,16H,9H2,1-2H3
InChIKeyWYTBATVGMYUJNB-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
3-(methoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993160
N-[1-(3-bromothiophen-2-yl)ethyl]-3-butan-2-yloxyaniline
CID 63477114
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931906
N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 60943943
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784
N-[1-(2,5-dimethylphenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672059
N-[1-(3,4-dichlorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672175
N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 43766323
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43778856

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline (CID 43778897) is N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline is COCc1cccc(NC(C)c2sccc2Br)c1.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline?
The InChIKey is WYTBATVGMYUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-10(14-13(15)6-7-18-14)16-12-5-3-4-11(8-12)9-17-2/h3-8,10,16H,9H2,1-2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline has a molecular weight of 326.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline is sourced from PubChem (CID 43778897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).