N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C16H23Cl2NO7 — CID 2869977

IUPACN-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H21Cl2NO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-11-12(15)3-4-13(14)16;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFPTHJNSQKZRZTH-UHFFFAOYSA-N
MW412.27 g/mol
LogP2.17
Rot. Bonds11

About N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2869977) has the molecular formula C16H23Cl2NO7 and a molecular weight of 412.27 g/mol. Its IUPAC name is N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2869977
Molecular FormulaC16H23Cl2NO7
Molecular Weight412.27 g/mol
Exact Mass411.09
IUPAC NameN-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H21Cl2NO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-11-12(15)3-4-13(14)16;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFPTHJNSQKZRZTH-UHFFFAOYSA-N
XLogP2.17
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.17
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-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
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
2-[3-(2,5-dichlorophenoxy)propylamino]ethanol
CID 2865584
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869779
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
2,5-dichloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561306
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2869977) is N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is FPTHJNSQKZRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-11-12(15)3-4-13(14)16;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 412.27 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2869977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).