oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine

C19H29NO5 — CID 2949442

IUPACoxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
SMILESCc1ccc(C)c(OCCCNC2CCCC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16;3-1(4)2(5)6/h9-10,16,18H,4-8,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWMZCHXREPIVTSV-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.07
Rot. Bonds6

About oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine

oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine (PubChem CID 2949442) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine.

Molecular Properties

Compound Nameoxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
PubChem CID2949442
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nameoxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
SMILESCc1ccc(C)c(OCCCNC2CCCC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16;3-1(4)2(5)6/h9-10,16,18H,4-8,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWMZCHXREPIVTSV-UHFFFAOYSA-N
XLogP3.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The IUPAC name of oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine (CID 2949442) is oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine.
What is the SMILES notation for oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The canonical SMILES for oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine is Cc1ccc(C)c(OCCCNC2CCCC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The InChIKey is WMZCHXREPIVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C2H2O4/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16;3-1(4)2(5)6/h9-10,16,18H,4-8,11-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine has a molecular weight of 351.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine is sourced from PubChem (CID 2949442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).