methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate

C12H17NO3 — CID 135226502

IUPACmethyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(OC(C)CN)c1
InChIInChI=1S/C12H17NO3/c1-8-4-10(12(14)15-3)6-11(5-8)16-9(2)7-13/h4-6,9H,7,13H2,1-3H3
InChIKeyXGACHOYREFTLSH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.51
Rot. Bonds4

About methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate

methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate (PubChem CID 135226502) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate
PubChem CID135226502
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(OC(C)CN)c1
InChIInChI=1S/C12H17NO3/c1-8-4-10(12(14)15-3)6-11(5-8)16-9(2)7-13/h4-6,9H,7,13H2,1-3H3
InChIKeyXGACHOYREFTLSH-UHFFFAOYSA-N
XLogP1.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-formyloxy-5-methylbenzoate
CID 170179005
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
3-(3,5-dimethylphenoxy)butanamide
CID 82077475
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 67489475
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
CID 89125580
CID 89125580
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate?
The IUPAC name of methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate (CID 135226502) is methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate.
What is the SMILES notation for methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate?
The canonical SMILES for methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate is COC(=O)c1cc(C)cc(OC(C)CN)c1.
What is the InChIKey of methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate?
The InChIKey is XGACHOYREFTLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-4-10(12(14)15-3)6-11(5-8)16-9(2)7-13/h4-6,9H,7,13H2,1-3H3.
What are the key properties of methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate?
methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate has a molecular weight of 223.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate is sourced from PubChem (CID 135226502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).