methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate

C16H25NO4 — CID 43732350

IUPACmethyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cccc(OC)c1OC)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-6-11(2)14(16(18)21-5)17-10-12-8-7-9-13(19-3)15(12)20-4/h7-9,11,14,17H,6,10H2,1-5H3
InChIKeyVJWTXZNUCNRARO-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.38
Rot. Bonds8

About methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate

methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate (PubChem CID 43732350) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
PubChem CID43732350
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1cccc(OC)c1OC)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-6-11(2)14(16(18)21-5)17-10-12-8-7-9-13(19-3)15(12)20-4/h7-9,11,14,17H,6,10H2,1-5H3
InChIKeyVJWTXZNUCNRARO-UHFFFAOYSA-N
XLogP2.38
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 54949454
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945
(2S)-2-[(2,3-dimethoxyphenyl)methylamino]butan-1-ol
CID 7061563
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
(2S)-N-[(2,3-dimethoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 775451
N-[(2,3-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371866
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899869
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
2-[(2,3-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400002
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
CID 115654900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate (CID 43732350) is methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1cccc(OC)c1OC)C(=O)OC.
What is the InChIKey of methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The InChIKey is VJWTXZNUCNRARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-11(2)14(16(18)21-5)17-10-12-8-7-9-13(19-3)15(12)20-4/h7-9,11,14,17H,6,10H2,1-5H3.
What are the key properties of methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate?
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate has a molecular weight of 295.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 43732350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).