2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline

C15H23N3O2 — CID 79539824

IUPAC2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
SMILESCc1c(NC(C)CC2CCCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11(10-13-6-3-4-9-16-13)17-14-7-5-8-15(12(14)2)18(19)20/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyHUCQJAQYKOTQKQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.24
Rot. Bonds5

About 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline

2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline (PubChem CID 79539824) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
PubChem CID79539824
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
SMILESCc1c(NC(C)CC2CCCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11(10-13-6-3-4-9-16-13)17-14-7-5-8-15(12(14)2)18(19)20/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyHUCQJAQYKOTQKQ-UHFFFAOYSA-N
XLogP3.24
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
5-chloro-2-methyl-4-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 104667858
3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541053
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
N-[1-(azepan-2-yl)propan-2-yl]naphthalen-1-amine
CID 79540649
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79548792
2-methyl-6-(1-piperidin-2-ylpropan-2-ylamino)benzonitrile
CID 107803271

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline (CID 79539824) is 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline is Cc1c(NC(C)CC2CCCCN2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline?
The InChIKey is HUCQJAQYKOTQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(10-13-6-3-4-9-16-13)17-14-7-5-8-15(12(14)2)18(19)20/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline?
2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline has a molecular weight of 277.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).