3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline

C12H17IN2O — CID 66093163

IUPAC3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
SMILESCOCC1CCN(c2ccc(N)cc2I)C1
InChIInChI=1S/C12H17IN2O/c1-16-8-9-4-5-15(7-9)12-3-2-10(14)6-11(12)13/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyQFHAENSXZUKYIW-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.35
Rot. Bonds3

About 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline

3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline (PubChem CID 66093163) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
PubChem CID66093163
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
SMILESCOCC1CCN(c2ccc(N)cc2I)C1
InChIInChI=1S/C12H17IN2O/c1-16-8-9-4-5-15(7-9)12-3-2-10(14)6-11(12)13/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyQFHAENSXZUKYIW-UHFFFAOYSA-N
XLogP2.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 66093988
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
CID 114796849
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
4-(4-tert-butylpiperidin-1-yl)-3-iodoaniline
CID 66095409
3-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 80735368
3-[3-(methoxymethyl)pyrrolidin-1-yl]pyridin-2-amine
CID 104540458
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77048364
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
[1-(4-fluoro-2-iodophenyl)pyrrolidin-3-yl]methanamine
CID 79766665
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline (CID 66093163) is 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline is COCC1CCN(c2ccc(N)cc2I)C1.
What is the InChIKey of 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline?
The InChIKey is QFHAENSXZUKYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-16-8-9-4-5-15(7-9)12-3-2-10(14)6-11(12)13/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline?
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline has a molecular weight of 332.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 66093163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).