3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline

C12H16INO — CID 43716317

IUPAC3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCOC2)cc1I
InChIInChI=1S/C12H16INO/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyXICADAMKQVGZBO-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.05
Rot. Bonds3

About 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline

3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43716317) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID43716317
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCOC2)cc1I
InChIInChI=1S/C12H16INO/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyXICADAMKQVGZBO-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.05
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

2-methyl-5-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 43203352
N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline
CID 104574906
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
4-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62824000
3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887991
2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine
CID 43746507
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
4-[(dimethylamino)methyl]-N-(oxolan-3-ylmethyl)aniline
CID 43747336
4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
CID 79769061

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline (CID 43716317) is 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline is Cc1ccc(NCC2CCOC2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is XICADAMKQVGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-9-2-3-11(6-12(9)13)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline?
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 317.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43716317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).