5-[(2-nitrophenyl)methylamino]pentan-1-ol

C12H18N2O3 — CID 25163872

IUPAC5-[(2-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1ccccc1CNCCCCCO
InChIInChI=1S/C12H18N2O3/c15-9-5-1-4-8-13-10-11-6-2-3-7-12(11)14(16)17/h2-3,6-7,13,15H,1,4-5,8-10H2
InChIKeyZJZIDMMKFLWMMW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.85
Rot. Bonds8

About 5-[(2-nitrophenyl)methylamino]pentan-1-ol

5-[(2-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 25163872) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methylamino]pentan-1-ol
PubChem CID25163872
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-[(2-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1ccccc1CNCCCCCO
InChIInChI=1S/C12H18N2O3/c15-9-5-1-4-8-13-10-11-6-2-3-7-12(11)14(16)17/h2-3,6-7,13,15H,1,4-5,8-10H2
InChIKeyZJZIDMMKFLWMMW-UHFFFAOYSA-N
XLogP1.85
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(2-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(2-nitrophenyl)methylamino]pentan-1-ol (CID 25163872) is 5-[(2-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(2-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(2-nitrophenyl)methylamino]pentan-1-ol is O=[N+]([O-])c1ccccc1CNCCCCCO.
What is the InChIKey of 5-[(2-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is ZJZIDMMKFLWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-9-5-1-4-8-13-10-11-6-2-3-7-12(11)14(16)17/h2-3,6-7,13,15H,1,4-5,8-10H2.
What are the key properties of 5-[(2-nitrophenyl)methylamino]pentan-1-ol?
5-[(2-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 25163872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).