tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate

C20H24N2O4 — CID 22451780

IUPACtert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)16-9-10-17(18(13-16)22(24)25)14-21-12-11-15-7-5-4-6-8-15/h4-10,13,21H,11-12,14H2,1-3H3
InChIKeyXCIDEIDIEFQCLY-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate

tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate (PubChem CID 22451780) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
PubChem CID22451780
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)16-9-10-17(18(13-16)22(24)25)14-21-12-11-15-7-5-4-6-8-15/h4-10,13,21H,11-12,14H2,1-3H3
InChIKeyXCIDEIDIEFQCLY-UHFFFAOYSA-N
XLogP3.88
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
CID 23544317
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid
CID 174344135
tert-butyl 4-(benzylamino)benzoate
CID 67130530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate?
The IUPAC name of tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate (CID 22451780) is tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate.
What is the SMILES notation for tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate?
The canonical SMILES for tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate?
The InChIKey is XCIDEIDIEFQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(23)16-9-10-17(18(13-16)22(24)25)14-21-12-11-15-7-5-4-6-8-15/h4-10,13,21H,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate?
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate is sourced from PubChem (CID 22451780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).