N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid

C15H20ClNO5 — CID 15945747

IUPACN-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOc1c(C)cc(C)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-4-5-15-6-7-16-13-11(3)8-10(2)9-12(13)14;3-1(4)2(5)6/h4,8-9,15H,1,5-7H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyPQSRJHIDOVXLSN-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.27
Rot. Bonds6

About N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid

N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 15945747) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID15945747
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC NameN-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOc1c(C)cc(C)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-4-5-15-6-7-16-13-11(3)8-10(2)9-12(13)14;3-1(4)2(5)6/h4,8-9,15H,1,5-7H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyPQSRJHIDOVXLSN-UHFFFAOYSA-N
XLogP2.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid (CID 15945747) is N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOc1c(C)cc(C)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
The InChIKey is PQSRJHIDOVXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C2H2O4/c1-4-5-15-6-7-16-13-11(3)8-10(2)9-12(13)14;3-1(4)2(5)6/h4,8-9,15H,1,5-7H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 329.78 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 15945747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).