1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine

C13H18N4O4 — CID 63253560

IUPAC1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-14-9-11-4-2-3-7-15(11)12-6-5-10(16(18)19)8-13(12)17(20)21/h5-6,8,11,14H,2-4,7,9H2,1H3
InChIKeyAGUKXIOXCROSCH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.08
Rot. Bonds5

About 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine

1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine (PubChem CID 63253560) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
PubChem CID63253560
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-14-9-11-4-2-3-7-15(11)12-6-5-10(16(18)19)8-13(12)17(20)21/h5-6,8,11,14H,2-4,7,9H2,1H3
InChIKeyAGUKXIOXCROSCH-UHFFFAOYSA-N
XLogP2.08
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
N-methyl-1-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]methanamine
CID 63253758
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
N-methyl-1-[1-(6-nitroquinolin-2-yl)pyrrolidin-2-yl]methanamine
CID 115317072
N-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993291
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine (CID 63253560) is 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine is CNCC1CCCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine?
The InChIKey is AGUKXIOXCROSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-14-9-11-4-2-3-7-15(11)12-6-5-10(16(18)19)8-13(12)17(20)21/h5-6,8,11,14H,2-4,7,9H2,1H3.
What are the key properties of 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine?
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine has a molecular weight of 294.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 63253560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).