N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline

C17H27N3O3 — CID 133430516

IUPACN-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])c(OC(C)(C)C)c2)C1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16-10-14(7-8-15(16)20(21)22)18-11-13-6-5-9-19(4)12-13/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3
InChIKeyAZVFCLUHXJQSSI-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.53
Rot. Bonds5

About N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline

N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline (PubChem CID 133430516) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline.

Molecular Properties

Compound NameN-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
PubChem CID133430516
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC NameN-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
SMILESCN1CCCC(CNc2ccc([N+](=O)[O-])c(OC(C)(C)C)c2)C1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16-10-14(7-8-15(16)20(21)22)18-11-13-6-5-9-19(4)12-13/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3
InChIKeyAZVFCLUHXJQSSI-UHFFFAOYSA-N
XLogP3.53
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline?
The IUPAC name of N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline (CID 133430516) is N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline.
What is the SMILES notation for N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline?
The canonical SMILES for N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline is CN1CCCC(CNc2ccc([N+](=O)[O-])c(OC(C)(C)C)c2)C1.
What is the InChIKey of N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline?
The InChIKey is AZVFCLUHXJQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16-10-14(7-8-15(16)20(21)22)18-11-13-6-5-9-19(4)12-13/h7-8,10,13,18H,5-6,9,11-12H2,1-4H3.
What are the key properties of N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline?
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline has a molecular weight of 321.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline is sourced from PubChem (CID 133430516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).