2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

C13H18BrN3O2 — CID 79540045

IUPAC2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCC(CC1CCCN1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-9(7-10-3-2-6-15-10)16-13-5-4-11(17(18)19)8-12(13)14/h4-5,8-10,15-16H,2-3,6-7H2,1H3
InChIKeyRIFXQHKDOCKYPC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.30
Rot. Bonds5

About 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (PubChem CID 79540045) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
PubChem CID79540045
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCC(CC1CCCN1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-9(7-10-3-2-6-15-10)16-13-5-4-11(17(18)19)8-12(13)14/h4-5,8-10,15-16H,2-3,6-7H2,1H3
InChIKeyRIFXQHKDOCKYPC-UHFFFAOYSA-N
XLogP3.30
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.30
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

4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541053
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
CID 79552971
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 82707999
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
5-bromo-6-(1-pyrrolidin-2-ylpropan-2-ylamino)-1,3-dihydrobenzimidazol-2-one
CID 79541568
2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107633006

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (CID 79540045) is 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is CC(CC1CCCN1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The InChIKey is RIFXQHKDOCKYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(7-10-3-2-6-15-10)16-13-5-4-11(17(18)19)8-12(13)14/h4-5,8-10,15-16H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline has a molecular weight of 328.21 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79540045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).