[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride

C17H24BrClN2O4 — CID 119661780

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(Br)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H23BrN2O4.ClH/c18-14-10-12(11-15-16(14)24-9-8-23-15)17(21)20-5-2-13(3-6-20)22-7-1-4-19;/h10-11,13H,1-9,19H2;1H
InChIKeyHZJNACKTCDYSMQ-UHFFFAOYSA-N
MW435.75 g/mol
LogP2.61
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride (PubChem CID 119661780) has the molecular formula C17H24BrClN2O4 and a molecular weight of 435.75 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride
PubChem CID119661780
Molecular FormulaC17H24BrClN2O4
Molecular Weight435.75 g/mol
Exact Mass434.06
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cc(Br)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H23BrN2O4.ClH/c18-14-10-12(11-15-16(14)24-9-8-23-15)17(21)20-5-2-13(3-6-20)22-7-1-4-19;/h10-11,13H,1-9,19H2;1H
InChIKeyHZJNACKTCDYSMQ-UHFFFAOYSA-N
XLogP2.61
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-(3-bromophenyl)methanone
CID 79735516
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
[4-(3-aminopropoxy)piperidin-1-yl]-(1-benzothiophen-5-yl)methanone
CID 119662741
(3R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxylic acid
CID 125132586
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
CID 146076167

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride (CID 119661780) is [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2cc(Br)c3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride?
The InChIKey is HZJNACKTCDYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4.ClH/c18-14-10-12(11-15-16(14)24-9-8-23-15)17(21)20-5-2-13(3-6-20)22-7-1-4-19;/h10-11,13H,1-9,19H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride has a molecular weight of 435.75 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride is sourced from PubChem (CID 119661780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).