3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline

C18H20BrNO — CID 107582306

IUPAC3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C18H20BrNO/c1-12-7-15(19)9-16(8-12)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyALCFJSLGPPJVEN-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.08
Rot. Bonds3

About 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline

3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline (PubChem CID 107582306) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
PubChem CID107582306
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
SMILESCc1cc(Br)cc(NCc2cccc3c2OC(C)(C)C3)c1
InChIInChI=1S/C18H20BrNO/c1-12-7-15(19)9-16(8-12)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyALCFJSLGPPJVEN-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
CID 64509027
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline
CID 64508368
5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylphenol
CID 107700263
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75518165
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-6-fluoropyridin-2-amine
CID 116519991
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thiadiazol-5-amine
CID 107234323
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]pyrazin-2-amine
CID 126782877
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclohexanamine
CID 64509473

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline?
The IUPAC name of 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline (CID 107582306) is 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline.
What is the SMILES notation for 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline?
The canonical SMILES for 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline is Cc1cc(Br)cc(NCc2cccc3c2OC(C)(C)C3)c1.
What is the InChIKey of 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline?
The InChIKey is ALCFJSLGPPJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-7-15(19)9-16(8-12)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3.
What are the key properties of 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline?
3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline has a molecular weight of 346.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline is sourced from PubChem (CID 107582306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).