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

C14H18ClIN2O — CID 119435609

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone
SMILESCC(N)C1CCCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C14H18ClIN2O/c1-9(17)13-4-2-3-7-18(13)14(19)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,2-4,7,17H2,1H3
InChIKeyJWJJOEMBAMPRGQ-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.29
Rot. Bonds2

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

[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone (PubChem CID 119435609) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone
PubChem CID119435609
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone
SMILESCC(N)C1CCCCN1C(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C14H18ClIN2O/c1-9(17)13-4-2-3-7-18(13)14(19)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,2-4,7,17H2,1H3
InChIKeyJWJJOEMBAMPRGQ-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.29
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

[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126
[2-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66483593
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 119436569
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 63255328
[2-(1-aminoethyl)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119436502
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119435727
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 55168583
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone;hydrochloride
CID 119436172
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-4-iodophenyl)methanone
CID 119632203
[2-(1-aminoethyl)piperidin-1-yl]-(2-iodophenyl)methanone;hydrochloride
CID 119435517
[2-(1-aminoethyl)piperidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 119435592

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone (CID 119435609) is [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone is CC(N)C1CCCCN1C(=O)c1ccc(I)cc1Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
The InChIKey is JWJJOEMBAMPRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c1-9(17)13-4-2-3-7-18(13)14(19)11-6-5-10(16)8-12(11)15/h5-6,8-9,13H,2-4,7,17H2,1H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone?
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone has a molecular weight of 392.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-iodophenyl)methanone is sourced from PubChem (CID 119435609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).