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

C13H13BrClNO — CID 113437440

IUPACN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1ccc(Br)o1
InChIInChI=1S/C13H13BrClNO/c1-8-10(15)4-3-5-11(8)16-9(2)12-6-7-13(14)17-12/h3-7,9,16H,1-2H3
InChIKeyZBWHYORWNHKDRI-UHFFFAOYSA-N
MW314.61 g/mol
LogP5.18
Rot. Bonds3

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

N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline (PubChem CID 113437440) 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-2-methylaniline.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
PubChem CID113437440
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC NameN-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1ccc(Br)o1
InChIInChI=1S/C13H13BrClNO/c1-8-10(15)4-3-5-11(8)16-9(2)12-6-7-13(14)17-12/h3-7,9,16H,1-2H3
InChIKeyZBWHYORWNHKDRI-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]-2,6-dichloroaniline
CID 104653070
3-[1-(5-bromofuran-2-yl)ethylamino]-2-methylbenzamide
CID 104652440
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]aniline
CID 104652074
2-[1-(5-bromofuran-2-yl)ethylamino]-6-methylbenzonitrile
CID 107803391
4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
CID 114001608
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-2-methylpyridin-3-amine
CID 114049353
N-[1-(5-bromofuran-2-yl)ethyl]-2-methylquinolin-8-amine
CID 104652980
2-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43194719
3-chloro-2-methyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43096271
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
1-(5-bromofuran-2-yl)-1-(3-chloro-2-methylphenyl)-N-methylmethanamine
CID 107096586
N-[1-(5-bromofuran-2-yl)ethyl]-2-pyrrolidin-1-ylaniline
CID 104652371

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline (CID 113437440) is N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NC(C)c1ccc(Br)o1.
What is the InChIKey of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline?
The InChIKey is ZBWHYORWNHKDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-8-10(15)4-3-5-11(8)16-9(2)12-6-7-13(14)17-12/h3-7,9,16H,1-2H3.
What are the key properties of N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline?
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-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-2-methylaniline is sourced from PubChem (CID 113437440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).