3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline

C12H16INO — CID 65163284

IUPAC3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESIc1cccc(NCCC2CCCO2)c1
InChIInChI=1S/C12H16INO/c13-10-3-1-4-11(9-10)14-7-6-12-5-2-8-15-12/h1,3-4,9,12,14H,2,5-8H2
InChIKeyRRKBXULWUXGRPM-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.27
Rot. Bonds4

About 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline

3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline (PubChem CID 65163284) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
PubChem CID65163284
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline
SMILESIc1cccc(NCCC2CCCO2)c1
InChIInChI=1S/C12H16INO/c13-10-3-1-4-11(9-10)14-7-6-12-5-2-8-15-12/h1,3-4,9,12,14H,2,5-8H2
InChIKeyRRKBXULWUXGRPM-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.27
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

4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
3-iodo-N-[2-(oxan-2-yl)ethyl]benzamide
CID 103993198
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267
3-N-methyl-5-N-[2-(oxolan-2-yl)ethyl]pyridine-3,5-diamine
CID 104533904
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline?
The IUPAC name of 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline (CID 65163284) is 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline.
What is the SMILES notation for 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline?
The canonical SMILES for 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline is Ic1cccc(NCCC2CCCO2)c1.
What is the InChIKey of 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline?
The InChIKey is RRKBXULWUXGRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c13-10-3-1-4-11(9-10)14-7-6-12-5-2-8-15-12/h1,3-4,9,12,14H,2,5-8H2.
What are the key properties of 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline?
3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline has a molecular weight of 317.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2-(oxolan-2-yl)ethyl]aniline is sourced from PubChem (CID 65163284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).