[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride

C15H21BrCl2N2O2 — CID 119664069

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C15H20BrClN2O2.ClH/c16-14-3-2-11(17)10-13(14)15(20)19-7-4-12(5-8-19)21-9-1-6-18;/h2-3,10,12H,1,4-9,18H2;1H
InChIKeyHOLFFVVJBWELMM-UHFFFAOYSA-N
MW412.16 g/mol
LogP3.49
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride (PubChem CID 119664069) has the molecular formula C15H21BrCl2N2O2 and a molecular weight of 412.16 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
PubChem CID119664069
Molecular FormulaC15H21BrCl2N2O2
Molecular Weight412.16 g/mol
Exact Mass410.02
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C15H20BrClN2O2.ClH/c16-14-3-2-11(17)10-13(14)15(20)19-7-4-12(5-8-19)21-9-1-6-18;/h2-3,10,12H,1,4-9,18H2;1H
InChIKeyHOLFFVVJBWELMM-UHFFFAOYSA-N
XLogP3.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339
[4-(2-bromoethoxy)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 82702067
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride (CID 119664069) is [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2cc(Cl)ccc2Br)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
The InChIKey is HOLFFVVJBWELMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O2.ClH/c16-14-3-2-11(17)10-13(14)15(20)19-7-4-12(5-8-19)21-9-1-6-18;/h2-3,10,12H,1,4-9,18H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride has a molecular weight of 412.16 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).