N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine

C17H22BrNO — CID 102641277

IUPACN-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H22BrNO/c1-3-17(2,11-19-15-4-5-15)10-13-9-14(18)8-12-6-7-20-16(12)13/h3,8-9,15,19H,1,4-7,10-11H2,2H3
InChIKeyYIDYWDSLNIAHTM-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine

N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine (PubChem CID 102641277) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
PubChem CID102641277
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC NameN-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
SMILESC=CC(C)(CNC1CC1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H22BrNO/c1-3-17(2,11-19-15-4-5-15)10-13-9-14(18)8-12-6-7-20-16(12)13/h3,8-9,15,19H,1,4-7,10-11H2,2H3
InChIKeyYIDYWDSLNIAHTM-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641160
N-[2-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641210
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
CID 116559463
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641806
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641215
N-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethyl]-2-methylpropan-2-amine
CID 113403564
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[2-[(5-bromo-2-pyridinyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641258
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethyl]hydrazine
CID 105204527
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine (CID 102641277) is N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine is C=CC(C)(CNC1CC1)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
The InChIKey is YIDYWDSLNIAHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-3-17(2,11-19-15-4-5-15)10-13-9-14(18)8-12-6-7-20-16(12)13/h3,8-9,15,19H,1,4-7,10-11H2,2H3.
What are the key properties of N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine?
N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine has a molecular weight of 336.27 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 102641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).