2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine

C31H40INO2 — CID 173190836

IUPAC2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCOc1cccc(C(CCC(C)C)C(C)(C)c2cccc(I)c2)c1
InChIInChI=1S/C31H40INO2/c1-23(2)16-17-29(31(3,4)26-12-9-13-27(32)21-26)24-11-8-14-28(20-24)35-19-18-33-22-25-10-6-7-15-30(25)34-5/h6-15,20-21,23,29,33H,16-19,22H2,1-5H3
InChIKeyIKOGWLHERKCRNI-UHFFFAOYSA-N
MW585.57 g/mol
LogP7.97
Rot. Bonds13

About 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine

2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine (PubChem CID 173190836) has the molecular formula C31H40INO2 and a molecular weight of 585.57 g/mol. Its IUPAC name is 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine
PubChem CID173190836
Molecular FormulaC31H40INO2
Molecular Weight585.57 g/mol
Exact Mass585.21
IUPAC Name2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCOc1cccc(C(CCC(C)C)C(C)(C)c2cccc(I)c2)c1
InChIInChI=1S/C31H40INO2/c1-23(2)16-17-29(31(3,4)26-12-9-13-27(32)21-26)24-11-8-14-28(20-24)35-19-18-33-22-25-10-6-7-15-30(25)34-5/h6-15,20-21,23,29,33H,16-19,22H2,1-5H3
InChIKeyIKOGWLHERKCRNI-UHFFFAOYSA-N
XLogP7.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60688504
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
2-(4-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60690018
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 55088692
2-methoxy-N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83156925
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-2-phenoxyethanamine
CID 141088572
(1R)-2-[(2-methoxyphenyl)methylamino]-1-(3-phenylmethoxyphenyl)ethanol
CID 46893592
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
2-[3-(2,5-dimethylhexan-3-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 173190847
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-propoxybenzene
CID 63543351
2-(2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 121230760

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine (CID 173190836) is 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine is COc1ccccc1CNCCOc1cccc(C(CCC(C)C)C(C)(C)c2cccc(I)c2)c1.
What is the InChIKey of 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is IKOGWLHERKCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40INO2/c1-23(2)16-17-29(31(3,4)26-12-9-13-27(32)21-26)24-11-8-14-28(20-24)35-19-18-33-22-25-10-6-7-15-30(25)34-5/h6-15,20-21,23,29,33H,16-19,22H2,1-5H3.
What are the key properties of 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine?
2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 585.57 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-iodophenyl)-2,6-dimethylheptan-3-yl]phenoxy]-N-[(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 173190836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).