phenylmethoxymethyl 3-amino-5-methylbenzoate

C16H17NO3 — CID 102940370

IUPACphenylmethoxymethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCOCc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-12-7-14(9-15(17)8-12)16(18)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3
InChIKeyYBLUCAZEVCFDAA-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds5

About phenylmethoxymethyl 3-amino-5-methylbenzoate

phenylmethoxymethyl 3-amino-5-methylbenzoate (PubChem CID 102940370) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is phenylmethoxymethyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Namephenylmethoxymethyl 3-amino-5-methylbenzoate
PubChem CID102940370
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namephenylmethoxymethyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCOCc2ccccc2)c1
InChIInChI=1S/C16H17NO3/c1-12-7-14(9-15(17)8-12)16(18)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3
InChIKeyYBLUCAZEVCFDAA-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenylmethoxymethyl 3-amino-5-chlorobenzoate
CID 102940363
benzyl 3,5-dimethylbenzoate
CID 54359872
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl 3-aminobenzoate;methanol
CID 142867139
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348
1,3-dimethyl-5-(phenylmethoxymethoxy)benzene
CID 102940828
3,5-dimethyl-4-(phenylmethoxymethoxy)aniline
CID 102939316
benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
CID 101211856

Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl 3-amino-5-methylbenzoate?
The IUPAC name of phenylmethoxymethyl 3-amino-5-methylbenzoate (CID 102940370) is phenylmethoxymethyl 3-amino-5-methylbenzoate.
What is the SMILES notation for phenylmethoxymethyl 3-amino-5-methylbenzoate?
The canonical SMILES for phenylmethoxymethyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCOCc2ccccc2)c1.
What is the InChIKey of phenylmethoxymethyl 3-amino-5-methylbenzoate?
The InChIKey is YBLUCAZEVCFDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12-7-14(9-15(17)8-12)16(18)20-11-19-10-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3.
What are the key properties of phenylmethoxymethyl 3-amino-5-methylbenzoate?
phenylmethoxymethyl 3-amino-5-methylbenzoate has a molecular weight of 271.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl 3-amino-5-methylbenzoate is sourced from PubChem (CID 102940370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).