N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid

C15H23NO6 — CID 2948760

IUPACN-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid
SMILESCNCCCOc1cccc(OC(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-11(2)16-13-7-4-6-12(10-13)15-9-5-8-14-3;3-1(4)2(5)6/h4,6-7,10-11,14H,5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQMZYKEUSJYYMLS-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds7

About N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid

N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid (PubChem CID 2948760) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid
PubChem CID2948760
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC NameN-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid
SMILESCNCCCOc1cccc(OC(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-11(2)16-13-7-4-6-12(10-13)15-9-5-8-14-3;3-1(4)2(5)6/h4,6-7,10-11,14H,5,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQMZYKEUSJYYMLS-UHFFFAOYSA-N
XLogP1.62
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
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

N-methyl-3-(3-phenoxyphenoxy)-1-propanamine oxalate
CID 2949339
1-(3-Methoxyphenoxy)-3-(methylamino)propan-2-ol
CID 3107873
Ethyl 3-[(2-hydroxy-3-phenoxypropyl)amino]propanoate
CID 15578573
ethyl N-[3-(3-methoxyphenoxy)-2-hydroxypropyl]-3-aminopropanoate
CID 15578596
N-[3-(3-ethoxyphenoxy)propyl]-3-methoxypropan-1-amine
CID 2299290
N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-methyl-2-propanamine oxalate
CID 2866066
N-{2-[2-(3-ethoxyphenoxy)ethoxy]ethyl}-2-methyl-2-propanamine oxalate
CID 2922268
N-[4-(4-ethoxyphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923530
N,N-dimethyl-3-(3-phenoxyphenoxy)-1-propanamine oxalate
CID 2934244
2,6-Dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine oxalate
CID 2935247
[2-(2,6-Dimethoxyphenoxy)ethyl]dimethylamine oxalate
CID 2935317
1-[3-(3-Methoxyphenoxy)propyl]azepane oxalate
CID 2944095

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid (CID 2948760) is N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid is CNCCCOc1cccc(OC(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid?
The InChIKey is QMZYKEUSJYYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.C2H2O4/c1-11(2)16-13-7-4-6-12(10-13)15-9-5-8-14-3;3-1(4)2(5)6/h4,6-7,10-11,14H,5,8-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid?
N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid has a molecular weight of 313.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-propan-2-yloxyphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2948760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).