2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol

C16H18N2O3 — CID 783452

IUPAC2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O3/c19-10-9-17(12-14-5-2-1-3-6-14)13-15-7-4-8-16(11-15)18(20)21/h1-8,11,19H,9-10,12-13H2
InChIKeyVPCMRLOIFRDSFP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.59
Rot. Bonds7

About 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol

2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol (PubChem CID 783452) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol
PubChem CID783452
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1
InChIInChI=1S/C16H18N2O3/c19-10-9-17(12-14-5-2-1-3-6-14)13-15-7-4-8-16(11-15)18(20)21/h1-8,11,19H,9-10,12-13H2
InChIKeyVPCMRLOIFRDSFP-UHFFFAOYSA-N
XLogP2.59
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol (CID 783452) is 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol is O=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1.
What is the InChIKey of 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol?
The InChIKey is VPCMRLOIFRDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-10-9-17(12-14-5-2-1-3-6-14)13-15-7-4-8-16(11-15)18(20)21/h1-8,11,19H,9-10,12-13H2.
What are the key properties of 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol?
2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol has a molecular weight of 286.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(3-nitrophenyl)methyl]amino]ethanol is sourced from PubChem (CID 783452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).