[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate

C11H16N2O3 — CID 67140266

IUPAC[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate
SMILESCOc1cc(CN)ccc1OC(=O)[C@H](C)N
InChIInChI=1S/C11H16N2O3/c1-7(13)11(14)16-9-4-3-8(6-12)5-10(9)15-2/h3-5,7H,6,12-13H2,1-2H3/t7-/m0/s1
InChIKeyQNTBDKPPEFUESC-ZETCQYMHSA-N
MW224.26 g/mol
LogP0.41
Rot. Bonds4

About [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate

[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate (PubChem CID 67140266) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate
PubChem CID67140266
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate
SMILESCOc1cc(CN)ccc1OC(=O)[C@H](C)N
InChIInChI=1S/C11H16N2O3/c1-7(13)11(14)16-9-4-3-8(6-12)5-10(9)15-2/h3-5,7H,6,12-13H2,1-2H3/t7-/m0/s1
InChIKeyQNTBDKPPEFUESC-ZETCQYMHSA-N
XLogP0.41
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239
[3-methoxy-4-(4-methylpentan-2-yloxy)phenyl]methanamine
CID 114284718
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
2-[5-(aminomethyl)-2-methoxyphenoxy]-N-pentan-3-ylpropanamide
CID 43122490
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
[3-methoxy-4-(2-methoxyethoxy)phenyl]methanamine;hydrochloride
CID 43810786
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
(4-methoxy-3-propan-2-ylphenyl)methyl 2-aminopropanoate
CID 112510480
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate?
The IUPAC name of [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate (CID 67140266) is [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate?
The canonical SMILES for [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate is COc1cc(CN)ccc1OC(=O)[C@H](C)N.
What is the InChIKey of [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate?
The InChIKey is QNTBDKPPEFUESC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(13)11(14)16-9-4-3-8(6-12)5-10(9)15-2/h3-5,7H,6,12-13H2,1-2H3/t7-/m0/s1.
What are the key properties of [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate?
[4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate has a molecular weight of 224.26 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methoxyphenyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 67140266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).