N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C17H25Cl2NO7 — CID 2869711

IUPACN-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1c(C)cc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H23Cl2NO3.C2H2O4/c1-12-10-13(16)11-14(17)15(12)21-9-8-20-7-5-18-4-3-6-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYKOWICISEUPYDC-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.48
Rot. Bonds11

About N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2869711) has the molecular formula C17H25Cl2NO7 and a molecular weight of 426.29 g/mol. Its IUPAC name is N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2869711
Molecular FormulaC17H25Cl2NO7
Molecular Weight426.29 g/mol
Exact Mass425.10
IUPAC NameN-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1c(C)cc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H23Cl2NO3.C2H2O4/c1-12-10-13(16)11-14(17)15(12)21-9-8-20-7-5-18-4-3-6-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYKOWICISEUPYDC-UHFFFAOYSA-N
XLogP2.48
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.48
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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Related Compounds

N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
oxalic acid;2-[3-(2,4,6-trichlorophenoxy)propylamino]ethanol
CID 2865543
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886
3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
CID 2924197
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
4-(2,4-dichloro-6-methylphenoxy)-N-(2-morpholin-4-ylethyl)butan-1-amine;oxalic acid
CID 2977574
N-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
CID 2276677
N-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2923315
N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923884
N-[[3,5-dichloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177633
3-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 104561644
2-(2,4-dichloro-6-methylphenoxy)-N-methylethanamine;hydrochloride
CID 44828457

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2869711) is N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCOc1c(C)cc(Cl)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is YKOWICISEUPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2NO3.C2H2O4/c1-12-10-13(16)11-14(17)15(12)21-9-8-20-7-5-18-4-3-6-19-2;3-1(4)2(5)6/h10-11,18H,3-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 426.29 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2869711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).