methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate

C16H25NO2 — CID 43788486

IUPACmethyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-6-11(2)15(16(18)19-5)17-10-14-8-7-12(3)13(4)9-14/h7-9,11,15,17H,6,10H2,1-5H3
InChIKeyCDNQXOYYKHUWBS-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate

methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate (PubChem CID 43788486) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
PubChem CID43788486
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(C)c(C)c1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-6-11(2)15(16(18)19-5)17-10-14-8-7-12(3)13(4)9-14/h7-9,11,15,17H,6,10H2,1-5H3
InChIKeyCDNQXOYYKHUWBS-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578651
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate (CID 43788486) is methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1ccc(C)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate?
The InChIKey is CDNQXOYYKHUWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-11(2)15(16(18)19-5)17-10-14-8-7-12(3)13(4)9-14/h7-9,11,15,17H,6,10H2,1-5H3.
What are the key properties of methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate?
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate has a molecular weight of 263.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 43788486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).