2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline

C20H25N3O2 — CID 2888561

IUPAC2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline
SMILESCC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O2/c1-15(2)17-7-5-16(6-8-17)14-21-19-13-18(22-11-3-4-12-22)9-10-20(19)23(24)25/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3
InChIKeyWZMPHVIEYVVAIG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.93
Rot. Bonds6

About 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline

2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline (PubChem CID 2888561) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline
PubChem CID2888561
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline
SMILESCC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H25N3O2/c1-15(2)17-7-5-16(6-8-17)14-21-19-13-18(22-11-3-4-12-22)9-10-20(19)23(24)25/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3
InChIKeyWZMPHVIEYVVAIG-UHFFFAOYSA-N
XLogP4.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline?
The IUPAC name of 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline (CID 2888561) is 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline?
The canonical SMILES for 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline is CC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline?
The InChIKey is WZMPHVIEYVVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15(2)17-7-5-16(6-8-17)14-21-19-13-18(22-11-3-4-12-22)9-10-20(19)23(24)25/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3.
What are the key properties of 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline?
2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline has a molecular weight of 339.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(4-propan-2-ylphenyl)methyl]-5-pyrrolidin-1-ylaniline is sourced from PubChem (CID 2888561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).