N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid

C17H26N2O5 — CID 23724229

IUPACN-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
SMILESCCOc1ccc(CNCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O.C2H2O4/c1-2-18-15-7-5-14(6-8-15)13-16-9-12-17-10-3-4-11-17;3-1(4)2(5)6/h5-8,16H,2-4,9-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVFSYMZKCYLTLSD-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.43
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid

N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid (PubChem CID 23724229) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
PubChem CID23724229
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC NameN-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
SMILESCCOc1ccc(CNCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O.C2H2O4/c1-2-18-15-7-5-14(6-8-15)13-16-9-12-17-10-3-4-11-17;3-1(4)2(5)6/h5-8,16H,2-4,9-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVFSYMZKCYLTLSD-UHFFFAOYSA-N
XLogP1.43
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.43
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

1-[(4-Ethoxyphenyl)methyl]piperazine
CID 796533
1-[2-(4-Methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847975
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 17367795
(4-Methoxy-benzyl)-(3-methyl-benzyl)-amine
CID 17367818
4-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723896
(2-Fluoro-benzyl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 24761094
(2R,3R,4S)-2-[[[(1R)-2-hydroxy-1-(4-prop-2-enoxyphenyl)ethyl]amino]methyl]pyrrolidine-3,4-diol
CID 44177400
(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451779
1-[(4-Hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451780
N-benzyl-4-(4-ethylphenoxy)-N-methyl-1-butanamine oxalate
CID 2934080
N-benzyl-3-(2-ethoxyphenoxy)-1-propanamine oxalate
CID 2934535

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid (CID 23724229) is N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid is CCOc1ccc(CNCCN2CCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid?
The InChIKey is VFSYMZKCYLTLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O.C2H2O4/c1-2-18-15-7-5-14(6-8-15)13-16-9-12-17-10-3-4-11-17;3-1(4)2(5)6/h5-8,16H,2-4,9-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid?
N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid has a molecular weight of 338.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid is sourced from PubChem (CID 23724229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).