oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine

C17H27NO5 — CID 2935550

IUPACoxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO.C2H2O4/c1-6-13(4)16-7-8-17-15-10-11(2)9-12(3)14(15)5;3-1(4)2(5)6/h9-10,13,16H,6-8H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyHKMOTZXTTGXMCL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.53
Rot. Bonds6

About oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine

oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine (PubChem CID 2935550) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Nameoxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine
PubChem CID2935550
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameoxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO.C2H2O4/c1-6-13(4)16-7-8-17-15-10-11(2)9-12(3)14(15)5;3-1(4)2(5)6/h9-10,13,16H,6-8H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyHKMOTZXTTGXMCL-UHFFFAOYSA-N
XLogP2.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.53
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'}

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Related Compounds

Metipranolol
CID 31477
Ritobegron
CID 9820882
Metipranolol Hydrochloride
CID 656682
1-[4-(2,3,6-Trimethylphenoxy)butyl]piperazine oxalate
CID 2924188
1-{[2-(2-Biphenylyloxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977357
1-{[2-(2-Methylphenoxy)ethyl]amino}-2-propanol ethanedioate (salt)
CID 2977842
Desacetylmetipranolol
CID 162812
N-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2922391
2-{[2-(2-Biphenylyloxy)ethyl]amino}ethanol ethanedioate (salt)
CID 2922535
2-({2-[2-(2-Allyl-6-methoxyphenoxy)ethoxy]ethyl}amino)ethanol ethanedioate (salt)
CID 2922583
N-{2-[2-(2-biphenylyloxy)ethoxy]ethyl}-2-methyl-2-propanamine oxalate
CID 2922679
[4-(2-Biphenylyloxy)butyl](2-methoxyethyl)amine oxalate
CID 2922798

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine?
The IUPAC name of oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine (CID 2935550) is oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine.
What is the SMILES notation for oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine?
The canonical SMILES for oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine is CCC(C)NCCOc1cc(C)cc(C)c1C.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine?
The InChIKey is HKMOTZXTTGXMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.C2H2O4/c1-6-13(4)16-7-8-17-15-10-11(2)9-12(3)14(15)5;3-1(4)2(5)6/h9-10,13,16H,6-8H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine?
oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine has a molecular weight of 325.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[2-(2,3,5-trimethylphenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 2935550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).