3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

C14H21N3O3 — CID 62478851

IUPAC3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO
InChIInChI=1S/C14H21N3O3/c15-14-6-5-13(17(19)20)9-11(14)10-16-7-1-3-12(16)4-2-8-18/h5-6,9,12,18H,1-4,7-8,10,15H2
InChIKeyQDLMGUVLOGILPB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds6

About 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 62478851) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID62478851
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO
InChIInChI=1S/C14H21N3O3/c15-14-6-5-13(17(19)20)9-11(14)10-16-7-1-3-12(16)4-2-8-18/h5-6,9,12,18H,1-4,7-8,10,15H2
InChIKeyQDLMGUVLOGILPB-UHFFFAOYSA-N
XLogP1.91
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
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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Related Compounds

3-[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479563
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 114382509
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
3-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 95900655
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol (CID 62478851) is 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is Nc1ccc([N+](=O)[O-])cc1CN1CCCC1CCCO.
What is the InChIKey of 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is QDLMGUVLOGILPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-14-6-5-13(17(19)20)9-11(14)10-16-7-1-3-12(16)4-2-8-18/h5-6,9,12,18H,1-4,7-8,10,15H2.
What are the key properties of 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 279.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 62478851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).