2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline

C16H13Cl2NO2 — CID 43757157

IUPAC2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline
SMILESCOc1cccc2cc(CNc3cc(Cl)ccc3Cl)oc12
InChIInChI=1S/C16H13Cl2NO2/c1-20-15-4-2-3-10-7-12(21-16(10)15)9-19-14-8-11(17)5-6-13(14)18/h2-8,19H,9H2,1H3
InChIKeyQKNWQSHJNINYDY-UHFFFAOYSA-N
MW322.19 g/mol
LogP5.36
Rot. Bonds4

About 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline

2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline (PubChem CID 43757157) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline
PubChem CID43757157
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline
SMILESCOc1cccc2cc(CNc3cc(Cl)ccc3Cl)oc12
InChIInChI=1S/C16H13Cl2NO2/c1-20-15-4-2-3-10-7-12(21-16(10)15)9-19-14-8-11(17)5-6-13(14)18/h2-8,19H,9H2,1H3
InChIKeyQKNWQSHJNINYDY-UHFFFAOYSA-N
XLogP5.36
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.19
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline
CID 43775971
5-fluoro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 43764085
4-methoxy-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline
CID 43765976
4-fluoro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 62810217
N-methoxy-1-(7-methoxy-1-benzofuran-2-yl)methanamine
CID 82707164
N'-[(7-methoxy-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 19886076
2-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 66592603
2-(2,2-dimethylpropyl)-7-methoxy-1-benzofuran
CID 19075968
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 43776636
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]acetate
CID 43756848
1-cyclopentyl-N-[(7-methoxy-1-benzofuran-2-yl)methyl]methanamine
CID 43432532
N-[(7-methoxy-1-benzofuran-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696388

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline?
The IUPAC name of 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline (CID 43757157) is 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline is COc1cccc2cc(CNc3cc(Cl)ccc3Cl)oc12.
What is the InChIKey of 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline?
The InChIKey is QKNWQSHJNINYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-20-15-4-2-3-10-7-12(21-16(10)15)9-19-14-8-11(17)5-6-13(14)18/h2-8,19H,9H2,1H3.
What are the key properties of 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline?
2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline has a molecular weight of 322.19 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]aniline is sourced from PubChem (CID 43757157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).