[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone

C12H15IN2O — CID 62062850

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C12H15IN2O/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8,14H2
InChIKeyBRDWSJHDRNEWRI-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.71
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone (PubChem CID 62062850) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
PubChem CID62062850
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
SMILESNCC1CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C12H15IN2O/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8,14H2
InChIKeyBRDWSJHDRNEWRI-UHFFFAOYSA-N
XLogP1.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.71
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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[3-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119484110
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
(3-fluoropyrrolidin-1-yl)-(4-iodophenyl)methanone
CID 170122418
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62063801

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone (CID 62062850) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone is NCC1CCN(C(=O)c2ccc(I)cc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is BRDWSJHDRNEWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O/c13-11-3-1-10(2-4-11)12(16)15-6-5-9(7-14)8-15/h1-4,9H,5-8,14H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 330.17 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 62062850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).