ethane;methyl 3-amino-5-(hydroxymethyl)benzoate

C13H23NO3 — CID 145485073

IUPACethane;methyl 3-amino-5-(hydroxymethyl)benzoate
SMILESCC.CC.COC(=O)c1cc(N)cc(CO)c1
InChIInChI=1S/C9H11NO3.2C2H6/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;2*1-2/h2-4,11H,5,10H2,1H3;2*1-2H3
InChIKeyONJJALSKGZULIS-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.60
Rot. Bonds2

About ethane;methyl 3-amino-5-(hydroxymethyl)benzoate

ethane;methyl 3-amino-5-(hydroxymethyl)benzoate (PubChem CID 145485073) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethane;methyl 3-amino-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-5-(hydroxymethyl)benzoate
PubChem CID145485073
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethane;methyl 3-amino-5-(hydroxymethyl)benzoate
SMILESCC.CC.COC(=O)c1cc(N)cc(CO)c1
InChIInChI=1S/C9H11NO3.2C2H6/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;2*1-2/h2-4,11H,5,10H2,1H3;2*1-2H3
InChIKeyONJJALSKGZULIS-UHFFFAOYSA-N
XLogP2.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
CID 161076644
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
methyl 3-amino-5-ethoxybenzoate
CID 45089063
1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
CID 174607137
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
(3,5-diaminophenyl)methanol
CID 586680
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate
CID 91801653
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-5-(hydroxymethyl)benzoate?
The IUPAC name of ethane;methyl 3-amino-5-(hydroxymethyl)benzoate (CID 145485073) is ethane;methyl 3-amino-5-(hydroxymethyl)benzoate.
What is the SMILES notation for ethane;methyl 3-amino-5-(hydroxymethyl)benzoate?
The canonical SMILES for ethane;methyl 3-amino-5-(hydroxymethyl)benzoate is CC.CC.COC(=O)c1cc(N)cc(CO)c1.
What is the InChIKey of ethane;methyl 3-amino-5-(hydroxymethyl)benzoate?
The InChIKey is ONJJALSKGZULIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.2C2H6/c1-13-9(12)7-2-6(5-11)3-8(10)4-7;2*1-2/h2-4,11H,5,10H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 3-amino-5-(hydroxymethyl)benzoate?
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate has a molecular weight of 241.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 145485073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).