2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline

C14H21N3O2 — CID 107350725

IUPAC2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
SMILESCC1CCCC(C)N1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O2/c1-10-5-3-6-11(2)16(10)9-12-7-4-8-13(14(12)15)17(18)19/h4,7-8,10-11H,3,5-6,9,15H2,1-2H3
InChIKeyMUZKOUKZADHCRI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.94
Rot. Bonds3

About 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline

2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline (PubChem CID 107350725) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
PubChem CID107350725
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
SMILESCC1CCCC(C)N1Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O2/c1-10-5-3-6-11(2)16(10)9-12-7-4-8-13(14(12)15)17(18)19/h4,7-8,10-11H,3,5-6,9,15H2,1-2H3
InChIKeyMUZKOUKZADHCRI-UHFFFAOYSA-N
XLogP2.94
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-nitrophenyl]hydrazine
CID 104968907
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline (CID 107350725) is 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline is CC1CCCC(C)N1Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline?
The InChIKey is MUZKOUKZADHCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-5-3-6-11(2)16(10)9-12-7-4-8-13(14(12)15)17(18)19/h4,7-8,10-11H,3,5-6,9,15H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline?
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107350725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).