3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide

C14H20N4O3 — CID 103442356

IUPAC3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
SMILESCC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20N4O3/c1-9-4-5-17(11(6-9)8-15)13-7-10(14(16)19)2-3-12(13)18(20)21/h2-3,7,9,11H,4-6,8,15H2,1H3,(H2,16,19)
InChIKeyTVEBVPCCMMDKCW-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.26
Rot. Bonds4

About 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide

3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide (PubChem CID 103442356) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
PubChem CID103442356
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
SMILESCC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20N4O3/c1-9-4-5-17(11(6-9)8-15)13-7-10(14(16)19)2-3-12(13)18(20)21/h2-3,7,9,11H,4-6,8,15H2,1H3,(H2,16,19)
InChIKeyTVEBVPCCMMDKCW-UHFFFAOYSA-N
XLogP1.26
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103442230
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-fluorobenzamide
CID 103442379
[4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 103442243
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
[4-methyl-1-(4-methyl-3-nitrophenyl)piperidin-2-yl]methanamine
CID 103442256
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
[4-ethyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103353489
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
[1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-2-yl]methanamine
CID 103442387
[4-methyl-1-(1-methyl-4-nitropyrazol-3-yl)piperidin-2-yl]methanamine
CID 103442244
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide?
The IUPAC name of 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide (CID 103442356) is 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide is CC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide?
The InChIKey is TVEBVPCCMMDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9-4-5-17(11(6-9)8-15)13-7-10(14(16)19)2-3-12(13)18(20)21/h2-3,7,9,11H,4-6,8,15H2,1H3,(H2,16,19).
What are the key properties of 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide?
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 103442356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).