(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine

C14H17Br2NO2 — CID 114377505

IUPAC(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
SMILESCOc1cc(Br)c2oc(CN)c(C(C)(C)C)c2c1Br
InChIInChI=1S/C14H17Br2NO2/c1-14(2,3)11-9(6-17)19-13-7(15)5-8(18-4)12(16)10(11)13/h5H,6,17H2,1-4H3
InChIKeyPSVKTZFEDJPNSI-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.72
Rot. Bonds2

About (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine

(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine (PubChem CID 114377505) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
PubChem CID114377505
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Name(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
SMILESCOc1cc(Br)c2oc(CN)c(C(C)(C)C)c2c1Br
InChIInChI=1S/C14H17Br2NO2/c1-14(2,3)11-9(6-17)19-13-7(15)5-8(18-4)12(16)10(11)13/h5H,6,17H2,1-4H3
InChIKeyPSVKTZFEDJPNSI-UHFFFAOYSA-N
XLogP4.72
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,7-dibromo-5-methoxy-3-methyl-1-benzofuran-2-yl)methanamine
CID 81047451
(3-tert-butyl-5-ethyl-7-methoxy-1-benzofuran-2-yl)methanamine
CID 107669974
(7-bromo-3-tert-butyl-5-chloro-1-benzofuran-2-yl)methanamine
CID 55196950
1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377515
N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843203
4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 114359173
(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine
CID 62379957
(3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
CID 104708346
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)propan-1-ol
CID 79415822
(4-bromo-7-methoxy-2-methyl-1-benzofuran-5-yl)methanamine
CID 117428277
2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 104523396
4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde
CID 79416402

Frequently Asked Questions

What is the IUPAC name of (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine?
The IUPAC name of (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine (CID 114377505) is (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine is COc1cc(Br)c2oc(CN)c(C(C)(C)C)c2c1Br.
What is the InChIKey of (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine?
The InChIKey is PSVKTZFEDJPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-14(2,3)11-9(6-17)19-13-7(15)5-8(18-4)12(16)10(11)13/h5H,6,17H2,1-4H3.
What are the key properties of (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine?
(4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine has a molecular weight of 391.10 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dibromo-3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114377505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).