N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C16H24ClNO6S — CID 2924433

IUPACN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO2S.C2H2O4/c1-17-9-2-7-16-8-10-18-11-12-19-14-5-3-13(15)4-6-14;3-1(4)2(5)6/h3-6,16H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyPMLIQUUWNUICMD-UHFFFAOYSA-N
MW393.89 g/mol
LogP2.23
Rot. Bonds11

About N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2924433) has the molecular formula C16H24ClNO6S and a molecular weight of 393.89 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2924433
Molecular FormulaC16H24ClNO6S
Molecular Weight393.89 g/mol
Exact Mass393.10
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO2S.C2H2O4/c1-17-9-2-7-16-8-10-18-11-12-19-14-5-3-13(15)4-6-14;3-1(4)2(5)6/h3-6,16H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyPMLIQUUWNUICMD-UHFFFAOYSA-N
XLogP2.23
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2924433) is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is PMLIQUUWNUICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S.C2H2O4/c1-17-9-2-7-16-8-10-18-11-12-19-14-5-3-13(15)4-6-14;3-1(4)2(5)6/h3-6,16H,2,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 393.89 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2924433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).