3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline

C13H19N3O3 — CID 122159827

IUPAC3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
SMILESCOC1CN(c2cc(N)ccc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C13H19N3O3/c1-9-5-6-15(8-13(9)19-2)12-7-10(14)3-4-11(12)16(17)18/h3-4,7,9,13H,5-6,8,14H2,1-2H3
InChIKeyPZSMCUDMKBDLPW-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.04
Rot. Bonds3

About 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline

3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline (PubChem CID 122159827) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
PubChem CID122159827
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
SMILESCOC1CN(c2cc(N)ccc2[N+](=O)[O-])CCC1C
InChIInChI=1S/C13H19N3O3/c1-9-5-6-15(8-13(9)19-2)12-7-10(14)3-4-11(12)16(17)18/h3-4,7,9,13H,5-6,8,14H2,1-2H3
InChIKeyPZSMCUDMKBDLPW-UHFFFAOYSA-N
XLogP2.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
6-chloro-2-(3-methoxy-4-methylpiperidin-1-yl)-3-nitropyridine
CID 102963203
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
[3-(3-methoxy-4-methylpiperidin-1-yl)-5-nitrophenyl]hydrazine
CID 102971959
4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
CID 124626175
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955590
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
CID 122139989

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline?
The IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline (CID 122159827) is 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline.
What is the SMILES notation for 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline?
The canonical SMILES for 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline is COC1CN(c2cc(N)ccc2[N+](=O)[O-])CCC1C.
What is the InChIKey of 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline?
The InChIKey is PZSMCUDMKBDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-5-6-15(8-13(9)19-2)12-7-10(14)3-4-11(12)16(17)18/h3-4,7,9,13H,5-6,8,14H2,1-2H3.
What are the key properties of 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline?
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline is sourced from PubChem (CID 122159827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).