4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline

C15H23N3O2 — CID 62912812

IUPAC4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
SMILESCc1ccc(NCC(C)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-12-6-7-14(10-15(12)18(19)20)16-11-13(2)17-8-4-3-5-9-17/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyQITKYEYJOAGXJN-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.19
Rot. Bonds5

About 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline

4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline (PubChem CID 62912812) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
PubChem CID62912812
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
SMILESCc1ccc(NCC(C)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-12-6-7-14(10-15(12)18(19)20)16-11-13(2)17-8-4-3-5-9-17/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyQITKYEYJOAGXJN-UHFFFAOYSA-N
XLogP3.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.19
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

2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
4-methyl-5-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 79173745
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
6-nitro-N-(2-pyrrolidin-1-ylpropyl)pyridin-3-amine
CID 78993003
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365
5-methyl-3-nitro-N-(2-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 79035165
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline?
The IUPAC name of 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline (CID 62912812) is 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline?
The canonical SMILES for 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline is Cc1ccc(NCC(C)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline?
The InChIKey is QITKYEYJOAGXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-6-7-14(10-15(12)18(19)20)16-11-13(2)17-8-4-3-5-9-17/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline?
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline is sourced from PubChem (CID 62912812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).