4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol

C16H19N3O4 — CID 120962837

IUPAC4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCC3CNCC3O)o2)cc1
InChIInChI=1S/C16H19N3O4/c20-15-10-18-8-12(15)7-17-9-14-5-6-16(23-14)11-1-3-13(4-2-11)19(21)22/h1-6,12,15,17-18,20H,7-10H2
InChIKeyRTUMKHSJBQRUHG-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.52
Rot. Bonds6

About 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol

4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962837) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962837
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCC3CNCC3O)o2)cc1
InChIInChI=1S/C16H19N3O4/c20-15-10-18-8-12(15)7-17-9-14-5-6-16(23-14)11-1-3-13(4-2-11)19(21)22/h1-6,12,15,17-18,20H,7-10H2
InChIKeyRTUMKHSJBQRUHG-UHFFFAOYSA-N
XLogP1.52
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(2-chloro-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961727
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
4-methyl-2-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pentanoic acid
CID 122072992
ethyl 5-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]furan-2-carboxylate
CID 120962633
1-[4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]phenyl]ethanol
CID 4724984
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-nitrofuran-2-carboxamide
CID 120943472
4-[5-[[2-(4-nitrobenzoyl)hydrazinyl]methyl]furan-2-yl]benzoic acid
CID 175002845
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol (CID 120962837) is 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol is O=[N+]([O-])c1ccc(-c2ccc(CNCC3CNCC3O)o2)cc1.
What is the InChIKey of 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is RTUMKHSJBQRUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15-10-18-8-12(15)7-17-9-14-5-6-16(23-14)11-1-3-13(4-2-11)19(21)22/h1-6,12,15,17-18,20H,7-10H2.
What are the key properties of 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol?
4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 317.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-nitrophenyl)furan-2-yl]methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).