[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine

C14H21N3O2 — CID 103440433

IUPAC[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])cc2)C(CN)C1
InChIInChI=1S/C14H21N3O2/c1-11-6-7-16(14(8-11)9-15)10-12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-10,15H2,1H3
InChIKeyDEOWVGORPWJGTO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.15
Rot. Bonds4

About [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine

[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine (PubChem CID 103440433) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
PubChem CID103440433
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
SMILESCC1CCN(Cc2ccc([N+](=O)[O-])cc2)C(CN)C1
InChIInChI=1S/C14H21N3O2/c1-11-6-7-16(14(8-11)9-15)10-12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-10,15H2,1H3
InChIKeyDEOWVGORPWJGTO-UHFFFAOYSA-N
XLogP2.15
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.15
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

[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442162
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine
CID 103440567
[1-[[4-(difluoromethyl)phenyl]methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440543
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 107350343
[1-[(5-fluoro-2-nitrophenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103442070
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883161
[4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-2-yl]methanamine
CID 103441931
4-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorophenol
CID 107692148
(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59154581
[1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440793
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenol
CID 103440564
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The IUPAC name of [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine (CID 103440433) is [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The canonical SMILES for [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine is CC1CCN(Cc2ccc([N+](=O)[O-])cc2)C(CN)C1.
What is the InChIKey of [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine?
The InChIKey is DEOWVGORPWJGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-6-7-16(14(8-11)9-15)10-12-2-4-13(5-3-12)17(18)19/h2-5,11,14H,6-10,15H2,1H3.
What are the key properties of [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine?
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine has a molecular weight of 263.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine is sourced from PubChem (CID 103440433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).