2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

C16H25NO4S — CID 46223481

IUPAC2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
SMILESCOc1ccc(CCN)cc1OC.O=C(O)CC1(CS)CC1
InChIInChI=1S/C10H15NO2.C6H10O2S/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;7-5(8)3-6(4-9)1-2-6/h3-4,7H,5-6,11H2,1-2H3;9H,1-4H2,(H,7,8)
InChIKeyQPXOFWGDXFHKLO-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.38
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 46223481) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
PubChem CID46223481
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
SMILESCOc1ccc(CCN)cc1OC.O=C(O)CC1(CS)CC1
InChIInChI=1S/C10H15NO2.C6H10O2S/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;7-5(8)3-6(4-9)1-2-6/h3-4,7H,5-6,11H2,1-2H3;9H,1-4H2,(H,7,8)
InChIKeyQPXOFWGDXFHKLO-UHFFFAOYSA-N
XLogP2.38
TPSA81.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
2-[5-(2-aminoethyl)-2-methoxyphenoxy]propanamide
CID 54930549
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid
CID 161238397
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid (CID 46223481) is 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid is COc1ccc(CCN)cc1OC.O=C(O)CC1(CS)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is QPXOFWGDXFHKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C6H10O2S/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;7-5(8)3-6(4-9)1-2-6/h3-4,7H,5-6,11H2,1-2H3;9H,1-4H2,(H,7,8).
What are the key properties of 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?
2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 327.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethanamine;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 46223481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).