N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine

C16H17ClINO — CID 105006994

IUPACN-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)c1ccccc1I
InChIInChI=1S/C16H17ClINO/c1-3-19-16(12-6-4-5-7-14(12)18)11-8-9-13(17)15(10-11)20-2/h4-10,16,19H,3H2,1-2H3
InChIKeyMDLBTGIYQJSSKE-UHFFFAOYSA-N
MW401.68 g/mol
LogP4.65
Rot. Bonds5

About N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine

N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine (PubChem CID 105006994) has the molecular formula C16H17ClINO and a molecular weight of 401.68 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine
PubChem CID105006994
Molecular FormulaC16H17ClINO
Molecular Weight401.68 g/mol
Exact Mass401.00
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)c1ccccc1I
InChIInChI=1S/C16H17ClINO/c1-3-19-16(12-6-4-5-7-14(12)18)11-8-9-13(17)15(10-11)20-2/h4-10,16,19H,3H2,1-2H3
InChIKeyMDLBTGIYQJSSKE-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.65
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-[(4-chloro-3-methoxyphenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 105006810
N-[(4-chloro-3-methoxyphenyl)-(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 105164557
N-[(4-chloro-3-methoxyphenyl)-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 105164579
N-[(4-chloro-3-methoxyphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 79700808
N-[(4-chloro-3-methoxyphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 79699083
N-[(4-fluorophenyl)-(2-iodophenyl)methyl]ethanamine
CID 43488835
N-[(2,5-dimethoxyphenyl)-(2-iodophenyl)methyl]ethanamine
CID 43489510
N-[(2-iodophenyl)-[4-(2-methoxyethyl)phenyl]methyl]ethanamine
CID 43489761
N-[(4-chloro-3-methoxyphenyl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105164576
N-[(4-chloro-3-methoxyphenyl)-(3-ethyl-2-pyridinyl)methyl]ethanamine
CID 82732783
N-[(2-chloro-5-fluorophenyl)-(2-iodophenyl)methyl]ethanamine
CID 105397345
N-[(4-chloro-3-methoxyphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 105007145

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine (CID 105006994) is N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine is CCNC(c1ccc(Cl)c(OC)c1)c1ccccc1I.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine?
The InChIKey is MDLBTGIYQJSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO/c1-3-19-16(12-6-4-5-7-14(12)18)11-8-9-13(17)15(10-11)20-2/h4-10,16,19H,3H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine?
N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine has a molecular weight of 401.68 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)-(2-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 105006994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).