N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid

C17H24ClNO6 — CID 2922539

IUPACN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCCOC.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO2.C2H2O4/c1-3-5-13-12-14(16)6-7-15(13)19-11-9-17-8-4-10-18-2;3-1(4)2(5)6/h3,6-7,12,17H,1,4-5,8-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyWGYVEZBRBINRCH-UHFFFAOYSA-N
MW373.83 g/mol
LogP2.23
Rot. Bonds10

About N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2922539) has the molecular formula C17H24ClNO6 and a molecular weight of 373.83 g/mol. Its IUPAC name is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2922539
Molecular FormulaC17H24ClNO6
Molecular Weight373.83 g/mol
Exact Mass373.13
IUPAC NameN-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCNCCCOC.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO2.C2H2O4/c1-3-5-13-12-14(16)6-7-15(13)19-11-9-17-8-4-10-18-2;3-1(4)2(5)6/h3,6-7,12,17H,1,4-5,8-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyWGYVEZBRBINRCH-UHFFFAOYSA-N
XLogP2.23
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.83
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2922539) is N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid is C=CCc1cc(Cl)ccc1OCCNCCCOC.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is WGYVEZBRBINRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C2H2O4/c1-3-5-13-12-14(16)6-7-15(13)19-11-9-17-8-4-10-18-2;3-1(4)2(5)6/h3,6-7,12,17H,1,4-5,8-11H2,2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 373.83 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2922539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).