methyl 2-(4-methoxyanilino)-2-methylpentanoate

C14H21NO3 — CID 54890065

IUPACmethyl 2-(4-methoxyanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-10-14(2,13(16)18-4)15-11-6-8-12(17-3)9-7-11/h6-9,15H,5,10H2,1-4H3
InChIKeyTUSYKHUMQQOSCP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-(4-methoxyanilino)-2-methylpentanoate

methyl 2-(4-methoxyanilino)-2-methylpentanoate (PubChem CID 54890065) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(4-methoxyanilino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyanilino)-2-methylpentanoate
PubChem CID54890065
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-(4-methoxyanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C14H21NO3/c1-5-10-14(2,13(16)18-4)15-11-6-8-12(17-3)9-7-11/h6-9,15H,5,10H2,1-4H3
InChIKeyTUSYKHUMQQOSCP-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
methyl 2-anilino-2-methyloctanoate
CID 54890030
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-methylpentanoate
CID 115355512
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
methyl 2-methyl-2-(4-methylanilino)hex-5-enoate
CID 113437919
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyanilino)-2-methylpentanoate?
The IUPAC name of methyl 2-(4-methoxyanilino)-2-methylpentanoate (CID 54890065) is methyl 2-(4-methoxyanilino)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(4-methoxyanilino)-2-methylpentanoate?
The canonical SMILES for methyl 2-(4-methoxyanilino)-2-methylpentanoate is CCCC(C)(Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-methoxyanilino)-2-methylpentanoate?
The InChIKey is TUSYKHUMQQOSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-10-14(2,13(16)18-4)15-11-6-8-12(17-3)9-7-11/h6-9,15H,5,10H2,1-4H3.
What are the key properties of methyl 2-(4-methoxyanilino)-2-methylpentanoate?
methyl 2-(4-methoxyanilino)-2-methylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyanilino)-2-methylpentanoate is sourced from PubChem (CID 54890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).