N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine

C13H15BrClNO — CID 113459863

IUPACN-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)ccc(Br)c2c1CC
InChIInChI=1S/C13H15BrClNO/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3
InChIKeyCYKZIQYZGVCWBO-UHFFFAOYSA-N
MW316.63 g/mol
LogP4.52
Rot. Bonds4

About N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 113459863) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID113459863
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC NameN-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)ccc(Br)c2c1CC
InChIInChI=1S/C13H15BrClNO/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3
InChIKeyCYKZIQYZGVCWBO-UHFFFAOYSA-N
XLogP4.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
1-(7-chloro-3-ethyl-4-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843076
N-[(5-chloro-3-ethylbenzo[g][1]benzofuran-2-yl)methyl]ethanamine
CID 104843107
N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376949
4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359144
N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
N-[(5-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 114267988
1-(4,7-dichloro-3-propyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 114376423
N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 107662996
N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
CID 104842865
N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81047321

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine (CID 113459863) is N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(Cl)ccc(Br)c2c1CC.
What is the InChIKey of N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is CYKZIQYZGVCWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-3-8-11(7-16-4-2)17-13-10(15)6-5-9(14)12(8)13/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 316.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 113459863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).