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

C17H17ClINO — CID 103220344

IUPACN-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)COC2
InChIInChI=1S/C17H17ClINO/c1-2-20-17(12-5-6-16(19)15(18)8-12)11-3-4-13-9-21-10-14(13)7-11/h3-8,17,20H,2,9-10H2,1H3
InChIKeyDVVIOZDMHXMXFH-UHFFFAOYSA-N
MW413.69 g/mol
LogP4.67
Rot. Bonds4

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

N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine (PubChem CID 103220344) has the molecular formula C17H17ClINO and a molecular weight of 413.69 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
PubChem CID103220344
Molecular FormulaC17H17ClINO
Molecular Weight413.69 g/mol
Exact Mass413.00
IUPAC NameN-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)COC2
InChIInChI=1S/C17H17ClINO/c1-2-20-17(12-5-6-16(19)15(18)8-12)11-3-4-13-9-21-10-14(13)7-11/h3-8,17,20H,2,9-10H2,1H3
InChIKeyDVVIOZDMHXMXFH-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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-[(3-chloro-4-iodophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 103216192
N-[1,3-dihydro-2-benzofuran-5-yl-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212876
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-3-yl)methyl]ethanamine
CID 63020064
N-[(3-chloro-4-iodophenyl)-(furan-2-yl)methyl]ethanamine
CID 103215267
N-[1,3-dihydro-2-benzofuran-5-yl-(3-methoxyphenyl)methyl]ethanamine
CID 63019538
N-[1,3-dihydro-2-benzofuran-5-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 63731632
N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
N-[1,3-dihydro-2-benzofuran-5-yl-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 63021107
N-[(4-chlorophenyl)-(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43488967
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[1,3-dihydro-2-benzofuran-5-yl-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63731219

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine (CID 103220344) is N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1ccc2c(c1)COC2.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
The InChIKey is DVVIOZDMHXMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO/c1-2-20-17(12-5-6-16(19)15(18)8-12)11-3-4-13-9-21-10-14(13)7-11/h3-8,17,20H,2,9-10H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine has a molecular weight of 413.69 g/mol, XLogP of 4.67, 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)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine is sourced from PubChem (CID 103220344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).