N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine

C13H19N3O2 — CID 28654094

IUPACN-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCN1CCCC1
InChIInChI=1S/C13H19N3O2/c17-16(18)13-6-2-1-5-12(13)11-14-7-10-15-8-3-4-9-15/h1-2,5-6,14H,3-4,7-11H2
InChIKeyHSJOZHRTUBTTEU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.78
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 28654094) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID28654094
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCN1CCCC1
InChIInChI=1S/C13H19N3O2/c17-16(18)13-6-2-1-5-12(13)11-14-7-10-15-8-3-4-9-15/h1-2,5-6,14H,3-4,7-11H2
InChIKeyHSJOZHRTUBTTEU-UHFFFAOYSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(2-nitrophenyl)methyl]ethanamine
CID 95567475
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 28654094) is N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine is O=[N+]([O-])c1ccccc1CNCCN1CCCC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is HSJOZHRTUBTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-16(18)13-6-2-1-5-12(13)11-14-7-10-15-8-3-4-9-15/h1-2,5-6,14H,3-4,7-11H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 249.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 28654094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).