[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone

C14H18BrIN2O — CID 103806414

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)ccc2I)CC1
InChIInChI=1S/C14H18BrIN2O/c1-9(17)10-4-6-18(7-5-10)14(19)12-8-11(15)2-3-13(12)16/h2-3,8-10H,4-7,17H2,1H3
InChIKeyHRKCKHYQLZLCSO-UHFFFAOYSA-N
MW437.12 g/mol
LogP3.25
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone (PubChem CID 103806414) has the molecular formula C14H18BrIN2O and a molecular weight of 437.12 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
PubChem CID103806414
Molecular FormulaC14H18BrIN2O
Molecular Weight437.12 g/mol
Exact Mass435.96
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)ccc2I)CC1
InChIInChI=1S/C14H18BrIN2O/c1-9(17)10-4-6-18(7-5-10)14(19)12-8-11(15)2-3-13(12)16/h2-3,8-10H,4-7,17H2,1H3
InChIKeyHRKCKHYQLZLCSO-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]-(2-iodo-5-methylphenyl)methanone
CID 119518219
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
[2-(1-aminoethyl)morpholin-4-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807808
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119519468
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
CID 119517181
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
CID 119519398
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[4-(1-aminoethyl)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106502596
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone (CID 103806414) is [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone is CC(N)C1CCN(C(=O)c2cc(Br)ccc2I)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
The InChIKey is HRKCKHYQLZLCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN2O/c1-9(17)10-4-6-18(7-5-10)14(19)12-8-11(15)2-3-13(12)16/h2-3,8-10H,4-7,17H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone?
[4-(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 [4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone is sourced from PubChem (CID 103806414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).