methyl 3-anilino-4-methylpentanoate

C13H19NO2 — CID 86003942

IUPACmethyl 3-anilino-4-methylpentanoate
SMILESCOC(=O)CC(Nc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)12(9-13(15)16-3)14-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3
InChIKeyIDVOBYYYVIJBIG-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-anilino-4-methylpentanoate

methyl 3-anilino-4-methylpentanoate (PubChem CID 86003942) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 3-anilino-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-anilino-4-methylpentanoate
PubChem CID86003942
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 3-anilino-4-methylpentanoate
SMILESCOC(=O)CC(Nc1ccccc1)C(C)C
InChIInChI=1S/C13H19NO2/c1-10(2)12(9-13(15)16-3)14-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3
InChIKeyIDVOBYYYVIJBIG-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
1-O-[(2S)-2-anilinopropanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 56997215
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
CID 23067099
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
CID 25323651
methyl 4-anilino-3-oxo-4-phenylbutanoate
CID 15062728
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-4-methylpentanoate?
The IUPAC name of methyl 3-anilino-4-methylpentanoate (CID 86003942) is methyl 3-anilino-4-methylpentanoate.
What is the SMILES notation for methyl 3-anilino-4-methylpentanoate?
The canonical SMILES for methyl 3-anilino-4-methylpentanoate is COC(=O)CC(Nc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-anilino-4-methylpentanoate?
The InChIKey is IDVOBYYYVIJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)12(9-13(15)16-3)14-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3.
What are the key properties of methyl 3-anilino-4-methylpentanoate?
methyl 3-anilino-4-methylpentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-4-methylpentanoate is sourced from PubChem (CID 86003942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).