4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline

C13H19IN2O — CID 112750999

IUPAC4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline
SMILESCC1(C)CN(Cc2ccc(N)c(I)c2)CCO1
InChIInChI=1S/C13H19IN2O/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyUGILWQVLLIEMHN-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.48
Rot. Bonds2

About 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline

4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline (PubChem CID 112750999) has the molecular formula C13H19IN2O and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline.

Molecular Properties

Compound Name4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline
PubChem CID112750999
Molecular FormulaC13H19IN2O
Molecular Weight346.21 g/mol
Exact Mass346.05
IUPAC Name4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline
SMILESCC1(C)CN(Cc2ccc(N)c(I)c2)CCO1
InChIInChI=1S/C13H19IN2O/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyUGILWQVLLIEMHN-UHFFFAOYSA-N
XLogP2.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methylaniline
CID 43592942
2-bromo-5-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 115557043
2-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenol
CID 82976790
5-[(2,2-dimethylmorpholin-4-yl)methyl]pyridin-2-amine
CID 62184542
[5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenyl]methanamine
CID 65340796
5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344066
4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789334
4-[(5-bromothiophen-3-yl)methyl]-2,2-dimethylmorpholine
CID 86993054
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 114048476
4-[3-(2,2-dimethylmorpholin-4-yl)propyl]aniline
CID 115341786
N-[[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62432060
5-[(2,2-dimethylmorpholin-4-yl)methyl]-N-ethylpyridin-2-amine
CID 62182420

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline?
The IUPAC name of 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline (CID 112750999) is 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline.
What is the SMILES notation for 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline?
The canonical SMILES for 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline is CC1(C)CN(Cc2ccc(N)c(I)c2)CCO1.
What is the InChIKey of 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline?
The InChIKey is UGILWQVLLIEMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O/c1-13(2)9-16(5-6-17-13)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3.
What are the key properties of 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline?
4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline has a molecular weight of 346.21 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-iodoaniline is sourced from PubChem (CID 112750999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).