2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride

C13H20ClNO4 — CID 154832939

IUPAC2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
SMILESCOc1ccc(CC(C)(CN)C(=O)O)cc1OC.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)11(6-9)18-3;/h4-6H,7-8,14H2,1-3H3,(H,15,16);1H
InChIKeyBTHUISPDNCSWFR-UHFFFAOYSA-N
MW289.76 g/mol
LogP1.72
Rot. Bonds6

About 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride

2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride (PubChem CID 154832939) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
PubChem CID154832939
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
SMILESCOc1ccc(CC(C)(CN)C(=O)O)cc1OC.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)11(6-9)18-3;/h4-6H,7-8,14H2,1-3H3,(H,15,16);1H
InChIKeyBTHUISPDNCSWFR-UHFFFAOYSA-N
XLogP1.72
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
CID 106489749
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
1-amino-3-(3,4-dimethoxyphenyl)-2-phenylpropan-2-ol
CID 57223105
ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
3-(aminomethyl)-4-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 66091190
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
2-[(3,4-dimethoxyphenyl)methyl]-2-ethylbutan-1-amine
CID 82111063
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride (CID 154832939) is 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride is COc1ccc(CC(C)(CN)C(=O)O)cc1OC.Cl.
What is the InChIKey of 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The InChIKey is BTHUISPDNCSWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)11(6-9)18-3;/h4-6H,7-8,14H2,1-3H3,(H,15,16);1H.
What are the key properties of 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 154832939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).