[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate

C14H21NO3 — CID 70604378

IUPAC[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate
SMILESCNC(OC(=O)C(C)(C)C)c1cccc(CO)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)13(17)18-12(15-4)11-7-5-6-10(8-11)9-16/h5-8,12,15-16H,9H2,1-4H3
InChIKeyVIAOBTHKSJDYPS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.99
Rot. Bonds4

About [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate

[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate (PubChem CID 70604378) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate
PubChem CID70604378
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate
SMILESCNC(OC(=O)C(C)(C)C)c1cccc(CO)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)13(17)18-12(15-4)11-7-5-6-10(8-11)9-16/h5-8,12,15-16H,9H2,1-4H3
InChIKeyVIAOBTHKSJDYPS-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
CID 58152767
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
N-[[3-(1-aminoethyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 165439850
[3-[1-(ethylamino)ethyl]phenyl]methanol
CID 115776701
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
cyclopropane;methyl 2-fluoro-3-[3-(hydroxymethyl)phenyl]-2-methylpropanoate
CID 142337689
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
2-hydroxy-2-[3-(hydroxymethyl)phenyl]-1-phenylethanone
CID 70540127
[3-[1-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methylamino]ethyl]phenyl]methanol
CID 110011659
tert-butyl 2-amino-2-[3-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 91229930

Frequently Asked Questions

What is the IUPAC name of [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate?
The IUPAC name of [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate (CID 70604378) is [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate?
The canonical SMILES for [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate is CNC(OC(=O)C(C)(C)C)c1cccc(CO)c1.
What is the InChIKey of [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate?
The InChIKey is VIAOBTHKSJDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-12(15-4)11-7-5-6-10(8-11)9-16/h5-8,12,15-16H,9H2,1-4H3.
What are the key properties of [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate?
[[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(hydroxymethyl)phenyl]-(methylamino)methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70604378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).