methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate

C13H18N2O4 — CID 62013648

IUPACmethyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-14(9-3-4-13(16)19-2)10-11-5-7-12(8-6-11)15(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYZZDXCXYRPBDAM-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate

methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate (PubChem CID 62013648) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
PubChem CID62013648
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-14(9-3-4-13(16)19-2)10-11-5-7-12(8-6-11)15(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYZZDXCXYRPBDAM-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.98
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

methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid
CID 54198926
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate (CID 62013648) is methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate is COC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate?
The InChIKey is YZZDXCXYRPBDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14(9-3-4-13(16)19-2)10-11-5-7-12(8-6-11)15(17)18/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate?
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate has a molecular weight of 266.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate is sourced from PubChem (CID 62013648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).