N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid

C21H27NO6 — CID 2922798

IUPACN-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid
SMILESCOCCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2.C2H2O4/c1-21-16-14-20-13-7-8-15-22-19-12-6-5-11-18(19)17-9-3-2-4-10-17;3-1(4)2(5)6/h2-6,9-12,20H,7-8,13-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPMMLFQSUYYFHU-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.90
Rot. Bonds10

About N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid

N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2922798) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid
PubChem CID2922798
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid
SMILESCOCCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2.C2H2O4/c1-21-16-14-20-13-7-8-15-22-19-12-6-5-11-18(19)17-9-3-2-4-10-17;3-1(4)2(5)6/h2-6,9-12,20H,7-8,13-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPMMLFQSUYYFHU-UHFFFAOYSA-N
XLogP2.90
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.90
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

Bifemelane
CID 2377
Berlafenone
CID 65691
1-Butanamine, N-methyl-4-(2-(phenylmethyl)phenoxy)-, hydrochloride (1:1)
CID 6917789
Exaprolol Hydrochloride
CID 65484
Exaprolol
CID 65485
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
Ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578563
Ethyl 3-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propanoate
CID 15578592
Ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
CID 15578608
Berlafenone, (R)-
CID 25271869
N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 49796085
N-[(5,5-diphenyloxolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 56946473

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid (CID 2922798) is N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid is COCCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is XPMMLFQSUYYFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C2H2O4/c1-21-16-14-20-13-7-8-15-22-19-12-6-5-11-18(19)17-9-3-2-4-10-17;3-1(4)2(5)6/h2-6,9-12,20H,7-8,13-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid?
N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 389.45 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(2-phenylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2922798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).