propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate

C13H19NO2 — CID 174916032

IUPACpropan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
SMILESCC(C)OC(=O)C(C)c1ccc(CN)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)16-13(15)10(3)12-6-4-11(8-14)5-7-12/h4-7,9-10H,8,14H2,1-3H3
InChIKeyMXDREZSQWDAZCX-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds4

About propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate

propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate (PubChem CID 174916032) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
PubChem CID174916032
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namepropan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
SMILESCC(C)OC(=O)C(C)c1ccc(CN)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)16-13(15)10(3)12-6-4-11(8-14)5-7-12/h4-7,9-10H,8,14H2,1-3H3
InChIKeyMXDREZSQWDAZCX-UHFFFAOYSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
1-[4-(aminomethyl)phenyl]-1-fluoro-3-methylbutan-2-one
CID 176742060
propan-2-yl (2S)-2-[[4-(aminomethyl)benzoyl]amino]-4-methylpentanoate;hydrochloride
CID 119326016
1-acetyloxypropan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 90141636
1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563144
[[4-(aminomethyl)phenyl]-[4-(3-hydroxypropyl)phenyl]methyl] acetate
CID 70522691
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
1-[4-(aminomethyl)phenyl]propan-1-ol
CID 22716491
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate?
The IUPAC name of propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate (CID 174916032) is propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate.
What is the SMILES notation for propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate?
The canonical SMILES for propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate is CC(C)OC(=O)C(C)c1ccc(CN)cc1.
What is the InChIKey of propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate?
The InChIKey is MXDREZSQWDAZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)16-13(15)10(3)12-6-4-11(8-14)5-7-12/h4-7,9-10H,8,14H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate?
propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate is sourced from PubChem (CID 174916032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).