methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate

C14H20N2O4 — CID 62013288

IUPACmethyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-11-12(6-4-7-13(11)16(18)19)10-15(2)9-5-8-14(17)20-3/h4,6-7H,5,8-10H2,1-3H3
InChIKeyRITFABXTJWSNBP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.29
Rot. Bonds7

About methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate

methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate (PubChem CID 62013288) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
PubChem CID62013288
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H20N2O4/c1-11-12(6-4-7-13(11)16(18)19)10-15(2)9-5-8-14(17)20-3/h4,6-7H,5,8-10H2,1-3H3
InChIKeyRITFABXTJWSNBP-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.29
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-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate (CID 62013288) is methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate is COC(=O)CCCN(C)Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate?
The InChIKey is RITFABXTJWSNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11-12(6-4-7-13(11)16(18)19)10-15(2)9-5-8-14(17)20-3/h4,6-7H,5,8-10H2,1-3H3.
What are the key properties of methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate?
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate has a molecular weight of 280.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate is sourced from PubChem (CID 62013288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).