methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate

C14H20N2O4 — CID 103114865

IUPACmethyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-9(14(17)20-4)11(3)15-8-12-6-5-7-13(10(12)2)16(18)19/h5-7,9,11,15H,8H2,1-4H3
InChIKeyYFBOWBUUEGPVKG-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate

methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate (PubChem CID 103114865) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
PubChem CID103114865
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
SMILESCOC(=O)C(C)C(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-9(14(17)20-4)11(3)15-8-12-6-5-7-13(10(12)2)16(18)19/h5-7,9,11,15H,8H2,1-4H3
InChIKeyYFBOWBUUEGPVKG-UHFFFAOYSA-N
XLogP2.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
CID 103096992
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate?
The IUPAC name of methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate (CID 103114865) is methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate is COC(=O)C(C)C(C)NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate?
The InChIKey is YFBOWBUUEGPVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(14(17)20-4)11(3)15-8-12-6-5-7-13(10(12)2)16(18)19/h5-7,9,11,15H,8H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate?
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate is sourced from PubChem (CID 103114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).