N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

C17H17BrClNO — CID 104545592

IUPACN-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C17H17BrClNO/c1-2-20-16(13-5-3-4-6-15(13)18)14-10-12(19)9-11-7-8-21-17(11)14/h3-6,9-10,16,20H,2,7-8H2,1H3
InChIKeyRSHXXSYNFITAMM-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.74
Rot. Bonds4

About N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (PubChem CID 104545592) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
PubChem CID104545592
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC NameN-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C17H17BrClNO/c1-2-20-16(13-5-3-4-6-15(13)18)14-10-12(19)9-11-7-8-21-17(11)14/h3-6,9-10,16,20H,2,7-8H2,1H3
InChIKeyRSHXXSYNFITAMM-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545637
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(furan-3-yl)methyl]ethanamine
CID 104545649
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 104545659
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
N-[(3-chlorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 114744933
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 107985492
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 104545535
N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 104545690
1-(2-bromofuran-3-yl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 106851953
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 104545551

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (CID 104545592) is N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is CCNC(c1ccccc1Br)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The InChIKey is RSHXXSYNFITAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-2-20-16(13-5-3-4-6-15(13)18)14-10-12(19)9-11-7-8-21-17(11)14/h3-6,9-10,16,20H,2,7-8H2,1H3.
What are the key properties of N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine has a molecular weight of 366.69 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is sourced from PubChem (CID 104545592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).