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

C14H18BrN3O3 — CID 114960224

IUPAC[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1CN
InChIInChI=1S/C14H18BrN3O3/c1-9-4-5-17(8-10(9)7-16)14(19)12-6-11(18(20)21)2-3-13(12)15/h2-3,6,9-10H,4-5,7-8,16H2,1H3
InChIKeyDOMBTYGPHMDUQV-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.41
Rot. Bonds3

About [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone

[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (PubChem CID 114960224) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
PubChem CID114960224
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1CN
InChIInChI=1S/C14H18BrN3O3/c1-9-4-5-17(8-10(9)7-16)14(19)12-6-11(18(20)21)2-3-13(12)15/h2-3,6,9-10H,4-5,7-8,16H2,1H3
InChIKeyDOMBTYGPHMDUQV-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114960521
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[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
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102971070
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 114960355
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The IUPAC name of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone (CID 114960224) is [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is CC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1CN.
What is the InChIKey of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
The InChIKey is DOMBTYGPHMDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-9-4-5-17(8-10(9)7-16)14(19)12-6-11(18(20)21)2-3-13(12)15/h2-3,6,9-10H,4-5,7-8,16H2,1H3.
What are the key properties of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone?
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone has a molecular weight of 356.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone is sourced from PubChem (CID 114960224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).