4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline

C17H20BrNO — CID 81292277

IUPAC4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
SMILESCCc1cc(Br)ccc1NCc1ccc(C2CC2C)o1
InChIInChI=1S/C17H20BrNO/c1-3-12-9-13(18)4-6-16(12)19-10-14-5-7-17(20-14)15-8-11(15)2/h4-7,9,11,15,19H,3,8,10H2,1-2H3
InChIKeyZIHFGXIQKIAGNP-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.34
Rot. Bonds5

About 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline

4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline (PubChem CID 81292277) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
PubChem CID81292277
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline
SMILESCCc1cc(Br)ccc1NCc1ccc(C2CC2C)o1
InChIInChI=1S/C17H20BrNO/c1-3-12-9-13(18)4-6-16(12)19-10-14-5-7-17(20-14)15-8-11(15)2/h4-7,9,11,15,19H,3,8,10H2,1-2H3
InChIKeyZIHFGXIQKIAGNP-UHFFFAOYSA-N
XLogP5.34
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline?
The IUPAC name of 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline (CID 81292277) is 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline is CCc1cc(Br)ccc1NCc1ccc(C2CC2C)o1.
What is the InChIKey of 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline?
The InChIKey is ZIHFGXIQKIAGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-12-9-13(18)4-6-16(12)19-10-14-5-7-17(20-14)15-8-11(15)2/h4-7,9,11,15,19H,3,8,10H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline?
4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 81292277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).