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

C18H20BrNO — CID 64509027

IUPAC4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cccc3c2OC(C)(C)C3)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-12-9-15(7-8-16(12)19)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyACFCWKABYVUMDB-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.08
Rot. Bonds3

About 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline

4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline (PubChem CID 64509027) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
PubChem CID64509027
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cccc3c2OC(C)(C)C3)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-12-9-15(7-8-16(12)19)20-11-14-6-4-5-13-10-18(2,3)21-17(13)14/h4-9,20H,10-11H2,1-3H3
InChIKeyACFCWKABYVUMDB-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

5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-2-methylphenol
CID 107700263
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-iodo-4-methylaniline
CID 64508368
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-methylaniline
CID 64509256
3-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-methylaniline
CID 107582306
7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 75518165
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]pyrazin-2-amine
CID 126782877
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thiadiazol-5-amine
CID 107234323
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methylpropan-2-amine
CID 117313350
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 64865805

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline (CID 64509027) is 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline is Cc1cc(NCc2cccc3c2OC(C)(C)C3)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline?
The InChIKey is ACFCWKABYVUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-9-15(7-8-16(12)19)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 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline?
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-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 4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylaniline is sourced from PubChem (CID 64509027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).