methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate

C13H18N2O4 — CID 145251987

IUPACmethyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
SMILESCNC(CC(=O)OC)Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N2O4/c1-9-6-12(15(17)18)5-4-10(9)7-11(14-2)8-13(16)19-3/h4-6,11,14H,7-8H2,1-3H3
InChIKeyUNKXFZPUYWSRGG-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.60
Rot. Bonds6

About methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate

methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate (PubChem CID 145251987) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
PubChem CID145251987
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
SMILESCNC(CC(=O)OC)Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18N2O4/c1-9-6-12(15(17)18)5-4-10(9)7-11(14-2)8-13(16)19-3/h4-6,11,14H,7-8H2,1-3H3
InChIKeyUNKXFZPUYWSRGG-UHFFFAOYSA-N
XLogP1.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.60
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-(2-methyl-4-nitrophenyl)acetate
CID 10081813
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
CID 63353578
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate?
The IUPAC name of methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate (CID 145251987) is methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate.
What is the SMILES notation for methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate?
The canonical SMILES for methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate is CNC(CC(=O)OC)Cc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate?
The InChIKey is UNKXFZPUYWSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-6-12(15(17)18)5-4-10(9)7-11(14-2)8-13(16)19-3/h4-6,11,14H,7-8H2,1-3H3.
What are the key properties of methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate?
methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate has a molecular weight of 266.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate is sourced from PubChem (CID 145251987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).