methyl 3-(1-aminopropan-2-yl)benzoate

C11H15NO2 — CID 69047814

IUPACmethyl 3-(1-aminopropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)CN)c1
InChIInChI=1S/C11H15NO2/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3
InChIKeyNWERHSRPWXVHDO-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.54
Rot. Bonds3

About methyl 3-(1-aminopropan-2-yl)benzoate

methyl 3-(1-aminopropan-2-yl)benzoate (PubChem CID 69047814) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 3-(1-aminopropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-aminopropan-2-yl)benzoate
PubChem CID69047814
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 3-(1-aminopropan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)CN)c1
InChIInChI=1S/C11H15NO2/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3
InChIKeyNWERHSRPWXVHDO-UHFFFAOYSA-N
XLogP1.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1-aminopropan-2-yl)benzoate 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

3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate
CID 167092900
methyl 3-[amino(iodo)methyl]benzoate
CID 140522575
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminopropan-2-yl)benzoate?
The IUPAC name of methyl 3-(1-aminopropan-2-yl)benzoate (CID 69047814) is methyl 3-(1-aminopropan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1-aminopropan-2-yl)benzoate?
The canonical SMILES for methyl 3-(1-aminopropan-2-yl)benzoate is COC(=O)c1cccc(C(C)CN)c1.
What is the InChIKey of methyl 3-(1-aminopropan-2-yl)benzoate?
The InChIKey is NWERHSRPWXVHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3.
What are the key properties of methyl 3-(1-aminopropan-2-yl)benzoate?
methyl 3-(1-aminopropan-2-yl)benzoate has a molecular weight of 193.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminopropan-2-yl)benzoate is sourced from PubChem (CID 69047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).