3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid

C21H27NO4S — CID 157183023

IUPAC3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid
SMILESCCc1ccccc1SC(CCNC)c1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C18H23NS.C3H4O4/c1-3-15-9-7-8-12-17(15)20-18(13-14-19-2)16-10-5-4-6-11-16;4-2(5)1-3(6)7/h4-12,18-19H,3,13-14H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyAOTZWXZIPCEXRA-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.24
Rot. Bonds9

About 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid

3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid (PubChem CID 157183023) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid.

Molecular Properties

Compound Name3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid
PubChem CID157183023
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid
SMILESCCc1ccccc1SC(CCNC)c1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C18H23NS.C3H4O4/c1-3-15-9-7-8-12-17(15)20-18(13-14-19-2)16-10-5-4-6-11-16;4-2(5)1-3(6)7/h4-12,18-19H,3,13-14H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyAOTZWXZIPCEXRA-UHFFFAOYSA-N
XLogP4.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid?
The IUPAC name of 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid (CID 157183023) is 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid.
What is the SMILES notation for 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid?
The canonical SMILES for 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid is CCc1ccccc1SC(CCNC)c1ccccc1.O=C(O)CC(=O)O.
What is the InChIKey of 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid?
The InChIKey is AOTZWXZIPCEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS.C3H4O4/c1-3-15-9-7-8-12-17(15)20-18(13-14-19-2)16-10-5-4-6-11-16;4-2(5)1-3(6)7/h4-12,18-19H,3,13-14H2,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid?
3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid has a molecular weight of 389.52 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;propanedioic acid is sourced from PubChem (CID 157183023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).