2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid

C13H17Cl2NO4 — CID 174720818

IUPAC2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid
SMILESCC(Cl)CNCCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C11H15Cl2N.C2H2O4/c1-9(12)8-14-7-6-10-2-4-11(13)5-3-10;3-1(4)2(5)6/h2-5,9,14H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeySZGUEMSNXNXIBO-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid

2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid (PubChem CID 174720818) has the molecular formula C13H17Cl2NO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid
PubChem CID174720818
Molecular FormulaC13H17Cl2NO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid
SMILESCC(Cl)CNCCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C11H15Cl2N.C2H2O4/c1-9(12)8-14-7-6-10-2-4-11(13)5-3-10;3-1(4)2(5)6/h2-5,9,14H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeySZGUEMSNXNXIBO-UHFFFAOYSA-N
XLogP2.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid?
The IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid (CID 174720818) is 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid?
The canonical SMILES for 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid is CC(Cl)CNCCc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid?
The InChIKey is SZGUEMSNXNXIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N.C2H2O4/c1-9(12)8-14-7-6-10-2-4-11(13)5-3-10;3-1(4)2(5)6/h2-5,9,14H,6-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid?
2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid has a molecular weight of 322.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chlorophenyl)ethyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 174720818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).