N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine

C12H12Cl3NO — CID 104842865

IUPACN-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
SMILESCCc1c(CNC)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H12Cl3NO/c1-3-6-9(5-16-2)17-12-8(14)4-7(13)11(15)10(6)12/h4,16H,3,5H2,1-2H3
InChIKeyRXQPKWVNKRVJCF-UHFFFAOYSA-N
MW292.59 g/mol
LogP4.67
Rot. Bonds3

About N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine

N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine (PubChem CID 104842865) has the molecular formula C12H12Cl3NO and a molecular weight of 292.59 g/mol. Its IUPAC name is N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
PubChem CID104842865
Molecular FormulaC12H12Cl3NO
Molecular Weight292.59 g/mol
Exact Mass291.00
IUPAC NameN-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
SMILESCCc1c(CNC)oc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C12H12Cl3NO/c1-3-6-9(5-16-2)17-12-8(14)4-7(13)11(15)10(6)12/h4,16H,3,5H2,1-2H3
InChIKeyRXQPKWVNKRVJCF-UHFFFAOYSA-N
XLogP4.67
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 54.67
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

2-methyl-N-[(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 104842863
1-(7-chloro-3-ethyl-4-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843076
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
1-(5-bromo-4,7-dichloro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 107662995
1-(3-ethyl-7-fluoro-4-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843187
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
1-(5-bromo-3-ethyl-7-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843160
N-[(7-chloro-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 113459857
1-(3,7-diethyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843083

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine (CID 104842865) is N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine is CCc1c(CNC)oc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine?
The InChIKey is RXQPKWVNKRVJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO/c1-3-6-9(5-16-2)17-12-8(14)4-7(13)11(15)10(6)12/h4,16H,3,5H2,1-2H3.
What are the key properties of N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine?
N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine has a molecular weight of 292.59 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 104842865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).