2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol

C12H17IN2O — CID 114796849

IUPAC2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
SMILESNc1ccc(N2CCC(CCO)C2)c(I)c1
InChIInChI=1S/C12H17IN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2
InChIKeyZPUZBYMUGDPBIT-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.08
Rot. Bonds3

About 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol

2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 114796849) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
PubChem CID114796849
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
SMILESNc1ccc(N2CCC(CCO)C2)c(I)c1
InChIInChI=1S/C12H17IN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2
InChIKeyZPUZBYMUGDPBIT-UHFFFAOYSA-N
XLogP2.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
CID 114796896
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163
2-[1-(3-aminophenyl)pyrrolidin-3-yl]ethanol
CID 114796856
3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 66093988
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
2-[1-(5-aminoisoquinolin-6-yl)pyrrolidin-3-yl]ethanol
CID 106948479
[1-(4-fluoro-2-iodophenyl)pyrrolidin-3-yl]methanamine
CID 79766665
[1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112624050
4-(4-tert-butylpiperidin-1-yl)-3-iodoaniline
CID 66095409

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol (CID 114796849) is 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol is Nc1ccc(N2CCC(CCO)C2)c(I)c1.
What is the InChIKey of 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is ZPUZBYMUGDPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c13-11-7-10(14)1-2-12(11)15-5-3-9(8-15)4-6-16/h1-2,7,9,16H,3-6,8,14H2.
What are the key properties of 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol?
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 332.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114796849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).