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

C17H13Cl4NO — CID 67017784

IUPACN-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine
SMILESClc1cc(Cl)c2oc(CNCCc3ccc(Cl)c(Cl)c3)cc2c1
InChIInChI=1S/C17H13Cl4NO/c18-12-6-11-7-13(23-17(11)16(21)8-12)9-22-4-3-10-1-2-14(19)15(20)5-10/h1-2,5-8,22H,3-4,9H2
InChIKeyIIJMSYAFZGDCJR-UHFFFAOYSA-N
MW389.11 g/mol
LogP6.38
Rot. Bonds5

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

N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine (PubChem CID 67017784) has the molecular formula C17H13Cl4NO and a molecular weight of 389.11 g/mol. Its IUPAC name is N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine
PubChem CID67017784
Molecular FormulaC17H13Cl4NO
Molecular Weight389.11 g/mol
Exact Mass386.98
IUPAC NameN-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine
SMILESClc1cc(Cl)c2oc(CNCCc3ccc(Cl)c(Cl)c3)cc2c1
InChIInChI=1S/C17H13Cl4NO/c18-12-6-11-7-13(23-17(11)16(21)8-12)9-22-4-3-10-1-2-14(19)15(20)5-10/h1-2,5-8,22H,3-4,9H2
InChIKeyIIJMSYAFZGDCJR-UHFFFAOYSA-N
XLogP6.38
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.11
LogP ≤ 56.38
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

2-(3-chlorophenyl)-N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine
CID 141270412
N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438619
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440369
1-N-[2-(3,4-dichlorophenyl)ethyl]propane-1,2-diamine
CID 115196851
N-[(3,4-dichlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 11958378
3-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
CID 69122479
2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]ethanol
CID 17214269
N-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-2-(3,4-dichlorophenyl)ethanamine;hydrochloride
CID 155269225
N-(1-benzofuran-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 29276863
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440562
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine (CID 67017784) is N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine is Clc1cc(Cl)c2oc(CNCCc3ccc(Cl)c(Cl)c3)cc2c1.
What is the InChIKey of N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine?
The InChIKey is IIJMSYAFZGDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4NO/c18-12-6-11-7-13(23-17(11)16(21)8-12)9-22-4-3-10-1-2-14(19)15(20)5-10/h1-2,5-8,22H,3-4,9H2.
What are the key properties of N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine?
N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine has a molecular weight of 389.11 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dichloro-1-benzofuran-2-yl)methyl]-2-(3,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 67017784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).