(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride

C13H17Cl2IN2O — CID 119592350

IUPAC(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(Cl)ccc2I)CCC1N.Cl
InChIInChI=1S/C13H16ClIN2O.ClH/c1-8-7-17(5-4-12(8)16)13(18)10-6-9(14)2-3-11(10)15;/h2-3,6,8,12H,4-5,7,16H2,1H3;1H
InChIKeyRJVMPGGUEDVZED-UHFFFAOYSA-N
MW415.10 g/mol
LogP3.18
Rot. Bonds1

About (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride

(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride (PubChem CID 119592350) has the molecular formula C13H17Cl2IN2O and a molecular weight of 415.10 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride
PubChem CID119592350
Molecular FormulaC13H17Cl2IN2O
Molecular Weight415.10 g/mol
Exact Mass413.98
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2cc(Cl)ccc2I)CCC1N.Cl
InChIInChI=1S/C13H16ClIN2O.ClH/c1-8-7-17(5-4-12(8)16)13(18)10-6-9(14)2-3-11(10)15;/h2-3,6,8,12H,4-5,7,16H2,1H3;1H
InChIKeyRJVMPGGUEDVZED-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 53.18
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

[(3R)-3-aminopyrrolidin-1-yl]-(5-chloro-2-iodophenyl)methanone
CID 103805035
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119592450
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 103807096
(5-chloro-2-iodophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677669
(4-amino-3-methylpiperidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 103807093
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324
(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
CID 79879651
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
(4-amino-3-methylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 79879754
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride (CID 119592350) is (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride is CC1CN(C(=O)c2cc(Cl)ccc2I)CCC1N.Cl.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride?
The InChIKey is RJVMPGGUEDVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O.ClH/c1-8-7-17(5-4-12(8)16)13(18)10-6-9(14)2-3-11(10)15;/h2-3,6,8,12H,4-5,7,16H2,1H3;1H.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride?
(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride has a molecular weight of 415.10 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride is sourced from PubChem (CID 119592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).