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

C14H19BrClN3O3 — CID 119543076

IUPAC(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(15)8-13(12)18(20)21;/h2-3,8,10,16H,4-7,9H2,1H3;1H
InChIKeyDITDSZUFUVWJEH-UHFFFAOYSA-N
MW392.68 g/mol
LogP2.85
Rot. Bonds4

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

(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119543076) has the molecular formula C14H19BrClN3O3 and a molecular weight of 392.68 g/mol. Its IUPAC name is (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119543076
Molecular FormulaC14H19BrClN3O3
Molecular Weight392.68 g/mol
Exact Mass391.03
IUPAC Name(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H18BrN3O3.ClH/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(15)8-13(12)18(20)21;/h2-3,8,10,16H,4-7,9H2,1H3;1H
InChIKeyDITDSZUFUVWJEH-UHFFFAOYSA-N
XLogP2.85
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-hydroxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251111
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
6-bromo-4-[4-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one;hydrochloride
CID 119544979

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119543076) is (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2ccc(Br)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is DITDSZUFUVWJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3.ClH/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(15)8-13(12)18(20)21;/h2-3,8,10,16H,4-7,9H2,1H3;1H.
What are the key properties of (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 392.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119543076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).