N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid

C19H23NO6 — CID 2934244

IUPACN,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid
SMILESCN(C)CCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2.C2H2O4/c1-18(2)12-7-13-19-16-10-6-11-17(14-16)20-15-8-4-3-5-9-15;3-1(4)2(5)6/h3-6,8-11,14H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyILVVBPAGWAPHCA-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.96
Rot. Bonds7

About N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid

N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid (PubChem CID 2934244) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid
PubChem CID2934244
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC NameN,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid
SMILESCN(C)CCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2.C2H2O4/c1-18(2)12-7-13-19-16-10-6-11-17(14-16)20-15-8-4-3-5-9-15;3-1(4)2(5)6/h3-6,8-11,14H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyILVVBPAGWAPHCA-UHFFFAOYSA-N
XLogP2.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
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,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid (CID 2934244) is N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid is CN(C)CCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid?
The InChIKey is ILVVBPAGWAPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.C2H2O4/c1-18(2)12-7-13-19-16-10-6-11-17(14-16)20-15-8-4-3-5-9-15;3-1(4)2(5)6/h3-6,8-11,14H,7,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid?
N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid has a molecular weight of 361.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-phenoxyphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2934244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).