methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate

C18H20N2O4 — CID 27120016

IUPACmethyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-13(16-5-4-6-17(11-16)20(22)23)19(2)12-14-7-9-15(10-8-14)18(21)24-3/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyXZAJIRTXLBBQFS-CYBMUJFWSA-N
MW328.37 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate

methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate (PubChem CID 27120016) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
PubChem CID27120016
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-13(16-5-4-6-17(11-16)20(22)23)19(2)12-14-7-9-15(10-8-14)18(21)24-3/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyXZAJIRTXLBBQFS-CYBMUJFWSA-N
XLogP3.57
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
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

(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55412524
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
ethane;methyl 3-nitrobenzoate
CID 166455377
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 126479524
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate (CID 27120016) is methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate?
The InChIKey is XZAJIRTXLBBQFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13(16-5-4-6-17(11-16)20(22)23)19(2)12-14-7-9-15(10-8-14)18(21)24-3/h4-11,13H,12H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate?
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate has a molecular weight of 328.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 27120016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).