N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid

C21H27NO5 — CID 70694657

IUPACN-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
SMILESCN(CCOCCCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-12H,8,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyJHFJCYQSFOZPIA-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.92
Rot. Bonds9

About N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid

N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid (PubChem CID 70694657) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
PubChem CID70694657
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC NameN-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
SMILESCN(CCOCCCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-12H,8,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyJHFJCYQSFOZPIA-UHFFFAOYSA-N
XLogP2.92
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
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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Related Compounds

N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
3-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
CID 176613357
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide
CID 57080652
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
N-benzyl-N-methyl-2-(prop-1-en-2-yloxymethoxy)ethanamine
CID 22974533
3-[benzyl(methyl)amino]-N-(3-phenylpropyl)propanamide
CID 109020589
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
methyl 2-[methyl(3-phenylpropyl)amino]acetate
CID 60697820

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid (CID 70694657) is N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid is CN(CCOCCCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid?
The InChIKey is JHFJCYQSFOZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-7,9-12H,8,13-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid?
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid has a molecular weight of 373.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid is sourced from PubChem (CID 70694657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).