3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol

C13H19N3O3 — CID 79541053

IUPAC3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
SMILESCC(CC1CCCN1)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(7-10-3-2-6-14-10)15-12-5-4-11(17)8-13(12)16(18)19/h4-5,8-10,14-15,17H,2-3,6-7H2,1H3
InChIKeyRVFPYLSVKVNGRF-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.24
Rot. Bonds5

About 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol

3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol (PubChem CID 79541053) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol.

Molecular Properties

Compound Name3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
PubChem CID79541053
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
SMILESCC(CC1CCCN1)Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(7-10-3-2-6-14-10)15-12-5-4-11(17)8-13(12)16(18)19/h4-5,8-10,14-15,17H,2-3,6-7H2,1H3
InChIKeyRVFPYLSVKVNGRF-UHFFFAOYSA-N
XLogP2.24
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
4-fluoro-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79535891
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539824
5-chloro-2-methyl-4-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 104667858
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
2,6-dimethyl-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol
CID 79541859
4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
N-(4-fluoro-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 61366590

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol?
The IUPAC name of 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol (CID 79541053) is 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol.
What is the SMILES notation for 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol?
The canonical SMILES for 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol is CC(CC1CCCN1)Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol?
The InChIKey is RVFPYLSVKVNGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(7-10-3-2-6-14-10)15-12-5-4-11(17)8-13(12)16(18)19/h4-5,8-10,14-15,17H,2-3,6-7H2,1H3.
What are the key properties of 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol?
3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol has a molecular weight of 265.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-pyrrolidin-2-ylpropan-2-ylamino)phenol is sourced from PubChem (CID 79541053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).