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

C15H21BrClN3O4 — CID 119661870

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20BrN3O4.ClH/c16-11-2-3-13(14(10-11)19(21)22)15(20)18-7-4-12(5-8-18)23-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H
InChIKeyDSNXCALWKQSCSK-UHFFFAOYSA-N
MW422.71 g/mol
LogP2.75
Rot. Bonds6

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

[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119661870) has the molecular formula C15H21BrClN3O4 and a molecular weight of 422.71 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
PubChem CID119661870
Molecular FormulaC15H21BrClN3O4
Molecular Weight422.71 g/mol
Exact Mass421.04
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20BrN3O4.ClH/c16-11-2-3-13(14(10-11)19(21)22)15(20)18-7-4-12(5-8-18)23-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H
InChIKeyDSNXCALWKQSCSK-UHFFFAOYSA-N
XLogP2.75
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339
[4-(3-aminopropoxy)piperidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677184
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride (CID 119661870) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is DSNXCALWKQSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4.ClH/c16-11-2-3-13(14(10-11)19(21)22)15(20)18-7-4-12(5-8-18)23-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 422.71 g/mol, XLogP of 2.75, 6 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]-(4-bromo-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119661870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).