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

C17H14Cl3NO — CID 141270412

IUPAC2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESClc1cccc(CCNCc2cc3cc(Cl)cc(Cl)c3o2)c1
InChIInChI=1S/C17H14Cl3NO/c18-13-3-1-2-11(6-13)4-5-21-10-15-8-12-7-14(19)9-16(20)17(12)22-15/h1-3,6-9,21H,4-5,10H2
InChIKeyZFQYFYBOFVBFML-UHFFFAOYSA-N
MW354.66 g/mol
LogP5.73
Rot. Bonds5

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

2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 141270412) has the molecular formula C17H14Cl3NO and a molecular weight of 354.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID141270412
Molecular FormulaC17H14Cl3NO
Molecular Weight354.66 g/mol
Exact Mass353.01
IUPAC Name2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESClc1cccc(CCNCc2cc3cc(Cl)cc(Cl)c3o2)c1
InChIInChI=1S/C17H14Cl3NO/c18-13-3-1-2-11(6-13)4-5-21-10-15-8-12-7-14(19)9-16(20)17(12)22-15/h1-3,6-9,21H,4-5,10H2
InChIKeyZFQYFYBOFVBFML-UHFFFAOYSA-N
XLogP5.73
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine
CID 67017784
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071
2-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 39380174
N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438619
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-phenylethanamine;hydrochloride
CID 17332170
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440369
2-(3-fluorophenyl)-N-[(7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 55410255
N-[(3-chlorophenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315704
N-[2-(3-chlorophenyl)ethyl]-2-fluoro-2-methylpropan-1-amine
CID 83823795
N-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958390
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209837
2-(3-chlorophenyl)-N-(1H-indol-6-ylmethyl)ethanamine
CID 53274413

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine (CID 141270412) is 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine is Clc1cccc(CCNCc2cc3cc(Cl)cc(Cl)c3o2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is ZFQYFYBOFVBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO/c18-13-3-1-2-11(6-13)4-5-21-10-15-8-12-7-14(19)9-16(20)17(12)22-15/h1-3,6-9,21H,4-5,10H2.
What are the key properties of 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine?
2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 354.66 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 141270412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).