N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline

C13H13BrClNO — CID 104651996

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H13BrClNO/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(14)17-12/h3-7,9,16H,1-2H3
InChIKeyHAWOHQZVKLLHRA-UHFFFAOYSA-N
MW314.61 g/mol
LogP5.18
Rot. Bonds3

About N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline

N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline (PubChem CID 104651996) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
PubChem CID104651996
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(Br)o2)cc1Cl
InChIInChI=1S/C13H13BrClNO/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(14)17-12/h3-7,9,16H,1-2H3
InChIKeyHAWOHQZVKLLHRA-UHFFFAOYSA-N
XLogP5.18
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
5-[1-(3-chloro-4-methylanilino)ethyl]furan-2-carboxylic acid
CID 103231504
5-[1-(5-bromofuran-2-yl)ethylamino]-2-chlorobenzamide
CID 104652478
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-5-methylaniline
CID 104653096
N-[1-(5-bromofuran-2-yl)ethyl]-2,6-dichloroaniline
CID 104653070
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
CID 113437440
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
CID 104652255
4-[1-(5-bromofuran-2-yl)ethylamino]benzonitrile
CID 104652084
3-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-methylaniline
CID 43106779
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline (CID 104651996) is N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline is Cc1ccc(NC(C)c2ccc(Br)o2)cc1Cl.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline?
The InChIKey is HAWOHQZVKLLHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-8-3-4-10(7-11(8)15)16-9(2)12-5-6-13(14)17-12/h3-7,9,16H,1-2H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline has a molecular weight of 314.61 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 104651996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).