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

C18H18BrNO — CID 107629648

IUPAC3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C18H18BrNO/c1-11-14-7-4-5-10-17(14)21-18(11)13(3)20-16-9-6-8-15(19)12(16)2/h4-10,13,20H,1-3H3
InChIKeyIMWUPQZLZCVBAH-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.99
Rot. Bonds3

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

3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline (PubChem CID 107629648) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
PubChem CID107629648
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C18H18BrNO/c1-11-14-7-4-5-10-17(14)21-18(11)13(3)20-16-9-6-8-15(19)12(16)2/h4-10,13,20H,1-3H3
InChIKeyIMWUPQZLZCVBAH-UHFFFAOYSA-N
XLogP5.99
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43766524
3-chloro-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43762035
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393585
4-fluoro-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43762928
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]methanesulfonamide
CID 47062264
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 43754997
3-bromo-2-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 107630374
3,5-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1H-pyrazol-4-amine
CID 43777165
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43781331
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-propan-2-ylpyrazol-4-amine
CID 62904419
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline (CID 107629648) is 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline is Cc1c(Br)cccc1NC(C)c1oc2ccccc2c1C.
What is the InChIKey of 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The InChIKey is IMWUPQZLZCVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-11-14-7-4-5-10-17(14)21-18(11)13(3)20-16-9-6-8-15(19)12(16)2/h4-10,13,20H,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline has a molecular weight of 344.25 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline is sourced from PubChem (CID 107629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).