N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

C16H22INO — CID 114375703

IUPACN-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)Cc1c(CNC(C)C)oc2ccc(I)cc12
InChIInChI=1S/C16H22INO/c1-10(2)7-13-14-8-12(17)5-6-15(14)19-16(13)9-18-11(3)4/h5-6,8,10-11,18H,7,9H2,1-4H3
InChIKeyGMYOVVPUVRSICJ-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.73
Rot. Bonds5

About N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 114375703) has the molecular formula C16H22INO and a molecular weight of 371.26 g/mol. Its IUPAC name is N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID114375703
Molecular FormulaC16H22INO
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC NameN-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)Cc1c(CNC(C)C)oc2ccc(I)cc12
InChIInChI=1S/C16H22INO/c1-10(2)7-13-14-8-12(17)5-6-15(14)19-16(13)9-18-11(3)4/h5-6,8,10-11,18H,7,9H2,1-4H3
InChIKeyGMYOVVPUVRSICJ-UHFFFAOYSA-N
XLogP4.73
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376858
N-[[5-ethoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376303
N-[(5-butan-2-yl-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107669906
N-[[7-ethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376989
N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376998
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81049022
N-[[3-(ethoxymethyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 62443711
N-[1-(5-iodo-3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63398602
[3-(2-methylpropyl)-5-phenyl-1-benzofuran-2-yl]methanamine
CID 63488537
1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377601
N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459871

Frequently Asked Questions

What is the IUPAC name of N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (CID 114375703) is N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is CC(C)Cc1c(CNC(C)C)oc2ccc(I)cc12.
What is the InChIKey of N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The InChIKey is GMYOVVPUVRSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO/c1-10(2)7-13-14-8-12(17)5-6-15(14)19-16(13)9-18-11(3)4/h5-6,8,10-11,18H,7,9H2,1-4H3.
What are the key properties of N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 371.26 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114375703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).