[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone

C14H18BrIN2O — CID 103807105

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2cc(Br)ccc2I)C1
InChIInChI=1S/C14H18BrIN2O/c1-9(17)10-3-2-6-18(8-10)14(19)12-7-11(15)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,17H2,1H3
InChIKeyQFRHPHGUCACBIF-UHFFFAOYSA-N
MW437.12 g/mol
LogP3.25
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone (PubChem CID 103807105) has the molecular formula C14H18BrIN2O and a molecular weight of 437.12 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
PubChem CID103807105
Molecular FormulaC14H18BrIN2O
Molecular Weight437.12 g/mol
Exact Mass435.96
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2cc(Br)ccc2I)C1
InChIInChI=1S/C14H18BrIN2O/c1-9(17)10-3-2-6-18(8-10)14(19)12-7-11(15)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,17H2,1H3
InChIKeyQFRHPHGUCACBIF-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 53.25
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-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119593508
[2-(1-aminoethyl)morpholin-4-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807808
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103602631
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone;hydrochloride
CID 119595202
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 103793684
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone (CID 103807105) is [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone is CC(N)C1CCCN(C(=O)c2cc(Br)ccc2I)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The InChIKey is QFRHPHGUCACBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN2O/c1-9(17)10-3-2-6-18(8-10)14(19)12-7-11(15)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8,17H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone has a molecular weight of 437.12 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone is sourced from PubChem (CID 103807105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).