methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate

C14H21NO3 — CID 81410818

IUPACmethyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCC(C)(C)CO)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-7-11(13(17)18-4)5-6-12(10)15-8-14(2,3)9-16/h5-7,15-16H,8-9H2,1-4H3
InChIKeyXQTVSNQQNCWNMQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds5

About methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate

methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate (PubChem CID 81410818) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
PubChem CID81410818
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCC(C)(C)CO)c(C)c1
InChIInChI=1S/C14H21NO3/c1-10-7-11(13(17)18-4)5-6-12(10)15-8-14(2,3)9-16/h5-7,15-16H,8-9H2,1-4H3
InChIKeyXQTVSNQQNCWNMQ-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
CID 102975647
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
3-(4-amino-2-methylanilino)-2,2-dimethylpropan-1-ol
CID 23104306
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
CID 81412383
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate (CID 81410818) is methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NCC(C)(C)CO)c(C)c1.
What is the InChIKey of methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate?
The InChIKey is XQTVSNQQNCWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-7-11(13(17)18-4)5-6-12(10)15-8-14(2,3)9-16/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate?
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate is sourced from PubChem (CID 81410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).