1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine

C13H20N4O2 — CID 22055689

IUPAC1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
SMILESCC1CC(N(C)C)CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H20N4O2/c1-9-6-11(15(2)3)8-16(9)10-4-5-13(17(18)19)12(14)7-10/h4-5,7,9,11H,6,8,14H2,1-3H3
InChIKeyHBIXNDNGPLNCAZ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.71
Rot. Bonds3

About 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine

1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine (PubChem CID 22055689) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
PubChem CID22055689
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
SMILESCC1CC(N(C)C)CN1c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H20N4O2/c1-9-6-11(15(2)3)8-16(9)10-4-5-13(17(18)19)12(14)7-10/h4-5,7,9,11H,6,8,14H2,1-3H3
InChIKeyHBIXNDNGPLNCAZ-UHFFFAOYSA-N
XLogP1.71
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine (CID 22055689) is 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine is CC1CC(N(C)C)CN1c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine?
The InChIKey is HBIXNDNGPLNCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-6-11(15(2)3)8-16(9)10-4-5-13(17(18)19)12(14)7-10/h4-5,7,9,11H,6,8,14H2,1-3H3.
What are the key properties of 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine?
1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine has a molecular weight of 264.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 22055689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).