(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid

C22H23NO5S — CID 71582178

IUPAC(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid
SMILESCNCC[C@@H](Oc1cccc2c1OCO2)c1cccs1.O=C(O)c1ccccc1
InChIInChI=1S/C15H17NO3S.C7H6O2/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8,10H2,1H3;1-5H,(H,8,9)/t11-;/m1./s1
InChIKeyFIAXPKFUXZJULQ-RFVHGSKJSA-N
MW413.50 g/mol
LogP4.59
Rot. Bonds7

About (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid

(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid (PubChem CID 71582178) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid
PubChem CID71582178
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid
SMILESCNCC[C@@H](Oc1cccc2c1OCO2)c1cccs1.O=C(O)c1ccccc1
InChIInChI=1S/C15H17NO3S.C7H6O2/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8,10H2,1H3;1-5H,(H,8,9)/t11-;/m1./s1
InChIKeyFIAXPKFUXZJULQ-RFVHGSKJSA-N
XLogP4.59
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(1,3-benzodioxol-4-yloxy)-N,N-dimethyl-3-thiophen-2-ylpropan-1-amine
CID 141469000
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
3-(1,3-benzodioxol-4-yloxy)-3-(5-bromofuran-2-yl)-N-methylpropan-1-amine
CID 175576285
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 139386864
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid?
The IUPAC name of (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid (CID 71582178) is (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid is CNCC[C@@H](Oc1cccc2c1OCO2)c1cccs1.O=C(O)c1ccccc1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid?
The InChIKey is FIAXPKFUXZJULQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H17NO3S.C7H6O2/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12;8-7(9)6-4-2-1-3-5-6/h2-6,9,11,16H,7-8,10H2,1H3;1-5H,(H,8,9)/t11-;/m1./s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid?
(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid has a molecular weight of 413.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid is sourced from PubChem (CID 71582178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).