[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

C14H18BrN3O3 — CID 103440998

IUPAC[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1
InChIInChI=1S/C14H18BrN3O3/c1-9-4-5-17(11(6-9)8-16)14(19)12-7-10(18(20)21)2-3-13(12)15/h2-3,7,9,11H,4-6,8,16H2,1H3
InChIKeySDXYNMWCOJMGRY-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.56
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (PubChem CID 103440998) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
PubChem CID103440998
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1
InChIInChI=1S/C14H18BrN3O3/c1-9-4-5-17(11(6-9)8-16)14(19)12-7-10(18(20)21)2-3-13(12)15/h2-3,7,9,11H,4-6,8,16H2,1H3
InChIKeySDXYNMWCOJMGRY-UHFFFAOYSA-N
XLogP2.56
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.56
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

[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107940252
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 103440849
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone
CID 103441258
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
CID 119632797
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(4-bromo-3-methylphenyl)methanone
CID 103440915
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 103441279
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 103441015

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (CID 103440998) is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is CC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The InChIKey is SDXYNMWCOJMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-9-4-5-17(11(6-9)8-16)14(19)12-7-10(18(20)21)2-3-13(12)15/h2-3,7,9,11H,4-6,8,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone has a molecular weight of 356.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is sourced from PubChem (CID 103440998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).