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

C14H16BrCl2NO — CID 107662964

IUPACN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCCc1c(CNCC)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C14H16BrCl2NO/c1-3-5-8-11(7-18-4-2)19-14-10(16)6-9(15)13(17)12(8)14/h6,18H,3-5,7H2,1-2H3
InChIKeyKLRMSJAVGCIUAU-UHFFFAOYSA-N
MW365.10 g/mol
LogP5.56
Rot. Bonds5

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

N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 107662964) has the molecular formula C14H16BrCl2NO and a molecular weight of 365.10 g/mol. Its IUPAC name is N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID107662964
Molecular FormulaC14H16BrCl2NO
Molecular Weight365.10 g/mol
Exact Mass362.98
IUPAC NameN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCCc1c(CNCC)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C14H16BrCl2NO/c1-3-5-8-11(7-18-4-2)19-14-10(16)6-9(15)13(17)12(8)14/h6,18H,3-5,7H2,1-2H3
InChIKeyKLRMSJAVGCIUAU-UHFFFAOYSA-N
XLogP5.56
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.10
LogP ≤ 55.56
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-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 107662996
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
(5-bromo-7-chloro-4-fluoro-3-propyl-1-benzofuran-2-yl)methanamine
CID 114270956
1-(4,7-dichloro-3-propyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 114376423
1-(5-bromo-4,7-dichloro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 107662995
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
CID 104842865
N-[(4-methyl-7-propan-2-yl-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376870
4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 63487677
N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662984

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine (CID 107662964) is N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine is CCCc1c(CNCC)oc2c(Cl)cc(Br)c(Cl)c12.
What is the InChIKey of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is KLRMSJAVGCIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO/c1-3-5-8-11(7-18-4-2)19-14-10(16)6-9(15)13(17)12(8)14/h6,18H,3-5,7H2,1-2H3.
What are the key properties of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 365.10 g/mol, XLogP of 5.56, 5 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-propyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 107662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).