2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine

C15H23N3O3 — CID 114695450

IUPAC2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
SMILESCCCOc1cc(NC2CCCNC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-7-21-14-9-12(8-13(10-14)18(19)20)17-15-5-4-6-16-11(15)2/h8-11,15-17H,3-7H2,1-2H3
InChIKeyUBVKLQJGAIGBCJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.94
Rot. Bonds6

About 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine

2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine (PubChem CID 114695450) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine.

Molecular Properties

Compound Name2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
PubChem CID114695450
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
SMILESCCCOc1cc(NC2CCCNC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-7-21-14-9-12(8-13(10-14)18(19)20)17-15-5-4-6-16-11(15)2/h8-11,15-17H,3-7H2,1-2H3
InChIKeyUBVKLQJGAIGBCJ-UHFFFAOYSA-N
XLogP2.94
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
3-N-(2-methylcyclopentyl)-5-propoxybenzene-1,3-diamine
CID 80735235
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine?
The IUPAC name of 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine (CID 114695450) is 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine.
What is the SMILES notation for 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine?
The canonical SMILES for 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine is CCCOc1cc(NC2CCCNC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine?
The InChIKey is UBVKLQJGAIGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-7-21-14-9-12(8-13(10-14)18(19)20)17-15-5-4-6-16-11(15)2/h8-11,15-17H,3-7H2,1-2H3.
What are the key properties of 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine?
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine has a molecular weight of 293.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine is sourced from PubChem (CID 114695450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).