2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol

C16H18N2O3 — CID 13365940

IUPAC2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol
SMILESCN(Cc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-17(12-16(19)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)18(20)21/h2-10,16,19H,11-12H2,1H3
InChIKeyIVGNISLWMQHHFW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.76
Rot. Bonds6

About 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol

2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol (PubChem CID 13365940) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol
PubChem CID13365940
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol
SMILESCN(Cc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-17(12-16(19)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)18(20)21/h2-10,16,19H,11-12H2,1H3
InChIKeyIVGNISLWMQHHFW-UHFFFAOYSA-N
XLogP2.76
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.76
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-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol?
The IUPAC name of 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol (CID 13365940) is 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol is CN(Cc1ccccc1[N+](=O)[O-])CC(O)c1ccccc1.
What is the InChIKey of 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol?
The InChIKey is IVGNISLWMQHHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17(12-16(19)13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)18(20)21/h2-10,16,19H,11-12H2,1H3.
What are the key properties of 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol?
2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol has a molecular weight of 286.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-nitrophenyl)methyl]amino]-1-phenylethanol is sourced from PubChem (CID 13365940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).