N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

C17H26ClNO6 — CID 2869886

IUPACN-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1c(C)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H24ClNO2.C2H2O4/c1-3-4-8-17-9-10-18-11-12-19-15-13(2)6-5-7-14(15)16;3-1(4)2(5)6/h5-7,17H,3-4,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGCPFXKMIGPNRJK-UHFFFAOYSA-N
MW375.85 g/mol
LogP2.59
Rot. Bonds10

About N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid

N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 2869886) has the molecular formula C17H26ClNO6 and a molecular weight of 375.85 g/mol. Its IUPAC name is N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID2869886
Molecular FormulaC17H26ClNO6
Molecular Weight375.85 g/mol
Exact Mass375.14
IUPAC NameN-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCOc1c(C)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C15H24ClNO2.C2H2O4/c1-3-4-8-17-9-10-18-11-12-19-15-13(2)6-5-7-14(15)16;3-1(4)2(5)6/h5-7,17H,3-4,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGCPFXKMIGPNRJK-UHFFFAOYSA-N
XLogP2.59
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 52.59
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'}

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Related Compounds

N-[2-[2-(4-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869793
N-[2-[2-(2,4-dichloro-6-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869711
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2922395
N-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine
CID 2276677
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
1-chloro-2-(2-methoxyethoxy)-3-methylbenzene
CID 59177618
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
N-[2-(2,6-dichlorophenoxy)ethyl]-2-ethoxyethanamine
CID 62599266
3-(2-chloro-6-methylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4154911
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]ethanamine
CID 112609238
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
2-[2-(butylamino)ethoxy]ethyl benzoate
CID 82532254

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid (CID 2869886) is N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is CCCCNCCOCCOc1c(C)cccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is GCPFXKMIGPNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2.C2H2O4/c1-3-4-8-17-9-10-18-11-12-19-15-13(2)6-5-7-14(15)16;3-1(4)2(5)6/h5-7,17H,3-4,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid?
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 375.85 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2869886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).