N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine

C16H15BrClNO — CID 83230829

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESClc1ccc(CNCC2Cc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrClNO/c17-14-7-11(5-6-15(14)18)9-19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8-10H2
InChIKeyOMHXZJZHBQVEIU-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.20
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine (PubChem CID 83230829) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
PubChem CID83230829
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESClc1ccc(CNCC2Cc3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrClNO/c17-14-7-11(5-6-15(14)18)9-19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8-10H2
InChIKeyOMHXZJZHBQVEIU-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine (CID 83230829) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine is Clc1ccc(CNCC2Cc3ccccc3O2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
The InChIKey is OMHXZJZHBQVEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c17-14-7-11(5-6-15(14)18)9-19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13,19H,8-10H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine has a molecular weight of 352.66 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 83230829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).