ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate

C16H25NO3 — CID 110009484

IUPACethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(NCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-5-20-15(19)16(4,12(2)3)17-10-13-6-8-14(11-18)9-7-13/h6-9,12,17-18H,5,10-11H2,1-4H3
InChIKeyRLMPCCMVRQZLDG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate

ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate (PubChem CID 110009484) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate
PubChem CID110009484
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)(NCc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C16H25NO3/c1-5-20-15(19)16(4,12(2)3)17-10-13-6-8-14(11-18)9-7-13/h6-9,12,17-18H,5,10-11H2,1-4H3
InChIKeyRLMPCCMVRQZLDG-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-dimethyl-2-(2-methylanilino)butanoate
CID 62487923
ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
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CID 122033089
2,3-dimethyl-2-[(4-methylsulfanylphenyl)methylamino]butanamide
CID 112738010
[4-[(3-methylpentan-3-ylamino)methyl]phenyl]methanol
CID 103947270
ethyl (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,3-dimethylbutanoate
CID 95980819
ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
CID 66453718
ethyl 2-(benzylamino)-3-methoxy-2-methylpropanoate
CID 62534926
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate (CID 110009484) is ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate is CCOC(=O)C(C)(NCc1ccc(CO)cc1)C(C)C.
What is the InChIKey of ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate?
The InChIKey is RLMPCCMVRQZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-20-15(19)16(4,12(2)3)17-10-13-6-8-14(11-18)9-7-13/h6-9,12,17-18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate?
ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate has a molecular weight of 279.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(hydroxymethyl)phenyl]methylamino]-2,3-dimethylbutanoate is sourced from PubChem (CID 110009484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).