N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid

C20H25NO6 — CID 2934535

IUPACN-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid
SMILESCCOc1ccccc1OCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2.C2H2O4/c1-2-20-17-11-6-7-12-18(17)21-14-8-13-19-15-16-9-4-3-5-10-16;3-1(4)2(5)6/h3-7,9-12,19H,2,8,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyPCGKBYGKVZRTAX-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.80
Rot. Bonds9

About N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid

N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid (PubChem CID 2934535) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid
PubChem CID2934535
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC NameN-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid
SMILESCCOc1ccccc1OCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO2.C2H2O4/c1-2-20-17-11-6-7-12-18(17)21-14-8-13-19-15-16-9-4-3-5-10-16;3-1(4)2(5)6/h3-7,9-12,19H,2,8,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyPCGKBYGKVZRTAX-UHFFFAOYSA-N
XLogP2.80
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid (CID 2934535) is N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid is CCOc1ccccc1OCCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid?
The InChIKey is PCGKBYGKVZRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.C2H2O4/c1-2-20-17-11-6-7-12-18(17)21-14-8-13-19-15-16-9-4-3-5-10-16;3-1(4)2(5)6/h3-7,9-12,19H,2,8,13-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid?
N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid has a molecular weight of 375.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-ethoxyphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2934535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).