4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline

C17H15BrClNO — CID 107618736

IUPAC4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
SMILESCCc1oc2ccccc2c1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H15BrClNO/c1-2-16-13(12-5-3-4-6-17(12)21-16)10-20-11-7-8-14(18)15(19)9-11/h3-9,20H,2,10H2,1H3
InChIKeyNYAXNMKSMIUYRC-UHFFFAOYSA-N
MW364.67 g/mol
LogP6.02
Rot. Bonds4

About 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline

4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline (PubChem CID 107618736) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
PubChem CID107618736
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
SMILESCCc1oc2ccccc2c1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H15BrClNO/c1-2-16-13(12-5-3-4-6-17(12)21-16)10-20-11-7-8-14(18)15(19)9-11/h3-9,20H,2,10H2,1H3
InChIKeyNYAXNMKSMIUYRC-UHFFFAOYSA-N
XLogP6.02
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43665972
4-ethyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43666008
3-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-5-methylaniline
CID 107582283
2,6-dichloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 65469504
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43666009
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3,5-difluoroaniline
CID 43666012
2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 43665979
2-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-6-methylaniline
CID 66254002
2-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylpyridin-3-amine
CID 65491280
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
CID 43226118
N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 82758767

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline (CID 107618736) is 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline is CCc1oc2ccccc2c1CNc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline?
The InChIKey is NYAXNMKSMIUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-2-16-13(12-5-3-4-6-17(12)21-16)10-20-11-7-8-14(18)15(19)9-11/h3-9,20H,2,10H2,1H3.
What are the key properties of 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline?
4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline has a molecular weight of 364.67 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline is sourced from PubChem (CID 107618736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).