2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate

C15H22NO3+ — CID 140522672

IUPAC2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate
SMILES[CH2+]C(C)(C)OC(=O)CC(C)Nc1cccc(OC)c1
InChIInChI=1S/C15H22NO3/c1-11(9-14(17)19-15(2,3)4)16-12-7-6-8-13(10-12)18-5/h6-8,10-11,16H,2,9H2,1,3-5H3/q+1
InChIKeyLPZUZJXFAQTOQR-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.04
Rot. Bonds6

About 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate

2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate (PubChem CID 140522672) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate.

Molecular Properties

Compound Name2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate
PubChem CID140522672
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate
SMILES[CH2+]C(C)(C)OC(=O)CC(C)Nc1cccc(OC)c1
InChIInChI=1S/C15H22NO3/c1-11(9-14(17)19-15(2,3)4)16-12-7-6-8-13(10-12)18-5/h6-8,10-11,16H,2,9H2,1,3-5H3/q+1
InChIKeyLPZUZJXFAQTOQR-UHFFFAOYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
3-methoxy-N-(1-methylsulfanylpropan-2-yl)aniline
CID 68822883
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
CID 143680816
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828
methyl (3R)-3-anilinobutanoate
CID 11333008
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
N,N-diethyl-2-(3-methoxyanilino)propanamide
CID 43112833
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]aniline
CID 29291478
3-methoxy-N-[(2S,3S)-3-methylpentan-2-yl]aniline
CID 28548125
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate?
The IUPAC name of 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate (CID 140522672) is 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate.
What is the SMILES notation for 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate?
The canonical SMILES for 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate is [CH2+]C(C)(C)OC(=O)CC(C)Nc1cccc(OC)c1.
What is the InChIKey of 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate?
The InChIKey is LPZUZJXFAQTOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3/c1-11(9-14(17)19-15(2,3)4)16-12-7-6-8-13(10-12)18-5/h6-8,10-11,16H,2,9H2,1,3-5H3/q+1.
What are the key properties of 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate?
2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate has a molecular weight of 264.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-yl 3-(3-methoxyanilino)butanoate is sourced from PubChem (CID 140522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).