N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid

C22H29NO5 — CID 2936118

IUPACN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid
SMILESCc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-16(2)19-10-9-17(3)15-20(19)22-14-13-21-12-11-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15-16,21H,11-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVBTLJZLJVXQJEB-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.49
Rot. Bonds8

About N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid

N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid (PubChem CID 2936118) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid
PubChem CID2936118
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC NameN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid
SMILESCc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO.C2H2O4/c1-16(2)19-10-9-17(3)15-20(19)22-14-13-21-12-11-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15-16,21H,11-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVBTLJZLJVXQJEB-UHFFFAOYSA-N
XLogP3.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.49
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 N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid?
The IUPAC name of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid (CID 2936118) is N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid.
What is the SMILES notation for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid?
The canonical SMILES for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid is Cc1ccc(C(C)C)c(OCCNCCc2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid?
The InChIKey is VBTLJZLJVXQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.C2H2O4/c1-16(2)19-10-9-17(3)15-20(19)22-14-13-21-12-11-18-7-5-4-6-8-18;3-1(4)2(5)6/h4-10,15-16,21H,11-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid?
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid has a molecular weight of 387.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-phenylethanamine;oxalic acid is sourced from PubChem (CID 2936118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).