4-(3,3-dimethylbutoxy)-3-iodoaniline

C12H18INO — CID 66233111

IUPAC4-(3,3-dimethylbutoxy)-3-iodoaniline
SMILESCC(C)(C)CCOc1ccc(N)cc1I
InChIInChI=1S/C12H18INO/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMFIPCPJWHPXCPC-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.69
Rot. Bonds3

About 4-(3,3-dimethylbutoxy)-3-iodoaniline

4-(3,3-dimethylbutoxy)-3-iodoaniline (PubChem CID 66233111) has the molecular formula C12H18INO and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-3-iodoaniline.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-3-iodoaniline
PubChem CID66233111
Molecular FormulaC12H18INO
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name4-(3,3-dimethylbutoxy)-3-iodoaniline
SMILESCC(C)(C)CCOc1ccc(N)cc1I
InChIInChI=1S/C12H18INO/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMFIPCPJWHPXCPC-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-octoxyaniline
CID 66093383
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-iodoaniline
CID 102739775
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
4-amino-2-(3,3-dimethylbutoxy)-N,N-dimethylbenzamide
CID 66233795
4-(cycloheptylmethoxy)-3-iodoaniline
CID 114248007
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-iodo-4-(2-methylpentoxy)aniline
CID 103282911
3-iodo-4-phenylmethoxyaniline;iron
CID 70281064
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
2-[4-(3,3-dimethylbutoxy)-3-ethoxyphenyl]ethanamine
CID 61481236
3-(3,3-dimethylbutoxy)pyridin-2-amine
CID 61481527

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-3-iodoaniline?
The IUPAC name of 4-(3,3-dimethylbutoxy)-3-iodoaniline (CID 66233111) is 4-(3,3-dimethylbutoxy)-3-iodoaniline.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-3-iodoaniline?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-3-iodoaniline is CC(C)(C)CCOc1ccc(N)cc1I.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-3-iodoaniline?
The InChIKey is MFIPCPJWHPXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO/c1-12(2,3)6-7-15-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-3-iodoaniline?
4-(3,3-dimethylbutoxy)-3-iodoaniline has a molecular weight of 319.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-3-iodoaniline is sourced from PubChem (CID 66233111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).