N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine

C17H17ClINO — CID 103216192

IUPACN-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H17ClINO/c1-2-20-17(13-3-5-15(19)14(18)10-13)12-4-6-16-11(9-12)7-8-21-16/h3-6,9-10,17,20H,2,7-8H2,1H3
InChIKeyPAPPZOJWIQHCAU-UHFFFAOYSA-N
MW413.69 g/mol
LogP4.58
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine (PubChem CID 103216192) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
PubChem CID103216192
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC NameN-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H17ClINO/c1-2-20-17(13-3-5-15(19)14(18)10-13)12-4-6-16-11(9-12)7-8-21-16/h3-6,9-10,17,20H,2,7-8H2,1H3
InChIKeyPAPPZOJWIQHCAU-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.58
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-[2,3-dihydro-1-benzofuran-5-yl(phenyl)methyl]ethanamine
CID 43489842
N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine
CID 61027766
N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 103220344
N-[2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 63209957
N-[2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-2-yl)methyl]ethanamine
CID 43489820
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]ethanamine
CID 51695445
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(5-bromofuran-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 43489829
N-[2,3-dihydro-1-benzofuran-5-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 43489895
N-[2,3-dihydro-1-benzofuran-5-yl-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858500
N-[2,3-dihydro-1-benzofuran-5-yl(2H-triazol-4-yl)methyl]ethanamine
CID 113425125
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-6-yl)methyl]ethanamine
CID 80643911

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine (CID 103216192) is N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine?
The InChIKey is PAPPZOJWIQHCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-2-20-17(13-3-5-15(19)14(18)10-13)12-4-6-16-11(9-12)7-8-21-16/h3-6,9-10,17,20H,2,7-8H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine has a molecular weight of 413.69 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine is sourced from PubChem (CID 103216192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).