N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine

C14H14BrCl2NO — CID 107662996

IUPACN-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
SMILESCCc1c(CNC2CC2)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C14H14BrCl2NO/c1-2-8-11(6-18-7-3-4-7)19-14-10(16)5-9(15)13(17)12(8)14/h5,7,18H,2-4,6H2,1H3
InChIKeyBFKCUYSUQDMNEA-UHFFFAOYSA-N
MW363.08 g/mol
LogP5.32
Rot. Bonds4

About N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine

N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine (PubChem CID 107662996) has the molecular formula C14H14BrCl2NO and a molecular weight of 363.08 g/mol. Its IUPAC name is N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
PubChem CID107662996
Molecular FormulaC14H14BrCl2NO
Molecular Weight363.08 g/mol
Exact Mass360.96
IUPAC NameN-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
SMILESCCc1c(CNC2CC2)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C14H14BrCl2NO/c1-2-8-11(6-18-7-3-4-7)19-14-10(16)5-9(15)13(17)12(8)14/h5,7,18H,2-4,6H2,1H3
InChIKeyBFKCUYSUQDMNEA-UHFFFAOYSA-N
XLogP5.32
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.08
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chloro-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 113459857
N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
CID 104842865
2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 104842863
N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662984
N-[(4,7-difluoro-3-propyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 114377379
1-(5-bromo-4,7-dichloro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 107662995
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[(4-fluoro-7-methyl-3-propyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 102990772
N-[[4-chloro-3-(methoxymethyl)-7-methyl-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 114377473
N-[(4-chloro-3,7-dimethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 81047445
N-[(3-ethyl-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-2-yl)methyl]cyclopropanamine
CID 104842941

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine (CID 107662996) is N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine is CCc1c(CNC2CC2)oc2c(Cl)cc(Br)c(Cl)c12.
What is the InChIKey of N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine?
The InChIKey is BFKCUYSUQDMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO/c1-2-8-11(6-18-7-3-4-7)19-14-10(16)5-9(15)13(17)12(8)14/h5,7,18H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine?
N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine has a molecular weight of 363.08 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 107662996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).