N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine

C16H22BrNO — CID 66393771

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
SMILESCCC(CC1CC1)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H22BrNO/c1-2-14(7-11-3-4-11)18-10-15-9-12-8-13(17)5-6-16(12)19-15/h5-6,8,11,14-15,18H,2-4,7,9-10H2,1H3
InChIKeyKQGXNVQDHUTTCO-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.92
Rot. Bonds6

About N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine (PubChem CID 66393771) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
PubChem CID66393771
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
SMILESCCC(CC1CC1)NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H22BrNO/c1-2-14(7-11-3-4-11)18-10-15-9-12-8-13(17)5-6-16(12)19-15/h5-6,8,11,14-15,18H,2-4,7,9-10H2,1H3
InChIKeyKQGXNVQDHUTTCO-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
CID 66393770
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108672
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpentan-2-amine
CID 113471695
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 66392786
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 66391230
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114942157
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methyloxolan-3-amine
CID 82725682
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81367322

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine (CID 66393771) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine is CCC(CC1CC1)NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine?
The InChIKey is KQGXNVQDHUTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-2-14(7-11-3-4-11)18-10-15-9-12-8-13(17)5-6-16(12)19-15/h5-6,8,11,14-15,18H,2-4,7,9-10H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine has a molecular weight of 324.26 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine is sourced from PubChem (CID 66393771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).