N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine

C15H23N3O2 — CID 103114742

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
SMILESCc1c(CNC(C)CC2CCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11(9-14-6-4-8-16-14)17-10-13-5-3-7-15(12(13)2)18(19)20/h3,5,7,11,14,16-17H,4,6,8-10H2,1-2H3
InChIKeyIJWYGMRYZSOWBU-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.52
Rot. Bonds6

About N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine

N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine (PubChem CID 103114742) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
PubChem CID103114742
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
SMILESCc1c(CNC(C)CC2CCCN2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-11(9-14-6-4-8-16-14)17-10-13-5-3-7-15(12(13)2)18(19)20/h3,5,7,11,14,16-17H,4,6,8-10H2,1-2H3
InChIKeyIJWYGMRYZSOWBU-UHFFFAOYSA-N
XLogP2.52
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.52
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
2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539824
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
N-[(2-methyl-3-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615844
N-[[2-(methoxymethyl)phenyl]methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540165
N-[(4-methylsulfonylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79538390
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine (CID 103114742) is N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine is Cc1c(CNC(C)CC2CCCN2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine?
The InChIKey is IJWYGMRYZSOWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(9-14-6-4-8-16-14)17-10-13-5-3-7-15(12(13)2)18(19)20/h3,5,7,11,14,16-17H,4,6,8-10H2,1-2H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine has a molecular weight of 277.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine is sourced from PubChem (CID 103114742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).