[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone

C15H21IN2O — CID 119518219

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone
SMILESCc1ccc(I)c(C(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C15H21IN2O/c1-10-3-4-14(16)13(9-10)15(19)18-7-5-12(6-8-18)11(2)17/h3-4,9,11-12H,5-8,17H2,1-2H3
InChIKeyHJEOHAFYAXZGON-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.80
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone (PubChem CID 119518219) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone
PubChem CID119518219
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone
SMILESCc1ccc(I)c(C(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C15H21IN2O/c1-10-3-4-14(16)13(9-10)15(19)18-7-5-12(6-8-18)11(2)17/h3-4,9,11-12H,5-8,17H2,1-2H3
InChIKeyHJEOHAFYAXZGON-UHFFFAOYSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.80
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
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
(4,4-dimethylpiperidin-1-yl)-(2-iodo-5-methylphenyl)methanone
CID 172648482
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
CID 119517181
[4-(1-aminoethyl)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106502596
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
[4-(1-aminoethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 119517982
[5-methyl-2-(methylamino)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103502265
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone (CID 119518219) is [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone is Cc1ccc(I)c(C(=O)N2CCC(C(C)N)CC2)c1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone?
The InChIKey is HJEOHAFYAXZGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O/c1-10-3-4-14(16)13(9-10)15(19)18-7-5-12(6-8-18)11(2)17/h3-4,9,11-12H,5-8,17H2,1-2H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone has a molecular weight of 372.25 g/mol, XLogP of 2.80, 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]-(2-iodo-5-methylphenyl)methanone is sourced from PubChem (CID 119518219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).