2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol

C15H16N2O4 — CID 60880014

IUPAC2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
SMILESNCc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c16-9-11-6-7-15(13(8-11)17(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-8,14,18H,9-10,16H2
InChIKeyVEMBTYFYMMGVHO-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol

2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol (PubChem CID 60880014) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
PubChem CID60880014
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
SMILESNCc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c16-9-11-6-7-15(13(8-11)17(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-8,14,18H,9-10,16H2
InChIKeyVEMBTYFYMMGVHO-UHFFFAOYSA-N
XLogP2.17
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-phenylethoxy)-3-nitrobenzaldehyde
CID 60884801
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol?
The IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol (CID 60880014) is 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol.
What is the SMILES notation for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol?
The canonical SMILES for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol is NCc1ccc(OCC(O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol?
The InChIKey is VEMBTYFYMMGVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-9-11-6-7-15(13(8-11)17(19)20)21-10-14(18)12-4-2-1-3-5-12/h1-8,14,18H,9-10,16H2.
What are the key properties of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol?
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol has a molecular weight of 288.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol is sourced from PubChem (CID 60880014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).