N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine

C17H19FINO — CID 105025146

IUPACN-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1cccc(OC)c1F
InChIInChI=1S/C17H19FINO/c1-3-11-20-17(12-7-9-13(19)10-8-12)14-5-4-6-15(21-2)16(14)18/h4-10,17,20H,3,11H2,1-2H3
InChIKeyLBGBZJQSXYRCQO-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.53
Rot. Bonds6

About N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine

N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine (PubChem CID 105025146) has the molecular formula C17H19FINO and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine
PubChem CID105025146
Molecular FormulaC17H19FINO
Molecular Weight399.25 g/mol
Exact Mass399.05
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)cc1)c1cccc(OC)c1F
InChIInChI=1S/C17H19FINO/c1-3-11-20-17(12-7-9-13(19)10-8-12)14-5-4-6-15(21-2)16(14)18/h4-10,17,20H,3,11H2,1-2H3
InChIKeyLBGBZJQSXYRCQO-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.53
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-fluoro-3-methoxyphenyl)-(furan-3-yl)methyl]propan-1-amine
CID 82808232
N-[(2-fluoro-3-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 82808330
N-[(5-fluoro-2-methoxyphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43497130
N-[(4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82807477
N-[(3-chloro-2-pyridinyl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 103444855
N-[(2-bromofuran-3-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 106858390
N-[(3,4-difluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 43496515
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(2-fluoro-3-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82808455
N-[(3-chloro-4-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791876
N-[(2,3-difluorophenyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 63502473
N-[(3,5-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791869

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine (CID 105025146) is N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)cc1)c1cccc(OC)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine?
The InChIKey is LBGBZJQSXYRCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FINO/c1-3-11-20-17(12-7-9-13(19)10-8-12)14-5-4-6-15(21-2)16(14)18/h4-10,17,20H,3,11H2,1-2H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine?
N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine has a molecular weight of 399.25 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)-(4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105025146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).