N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid

C22H28ClNO5 — CID 2935170

IUPACN-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1c(Cl)ccc(OCCCCN(C)Cc2ccccc2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C20H26ClNO.C2H2O4/c1-16-17(2)20(12-11-19(16)21)23-14-8-7-13-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-12H,7-8,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWPCRZHMUJWMUHM-UHFFFAOYSA-N
MW421.92 g/mol
LogP4.40
Rot. Bonds8

About N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid

N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid (PubChem CID 2935170) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
PubChem CID2935170
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC NameN-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1c(Cl)ccc(OCCCCN(C)Cc2ccccc2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C20H26ClNO.C2H2O4/c1-16-17(2)20(12-11-19(16)21)23-14-8-7-13-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-12H,7-8,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWPCRZHMUJWMUHM-UHFFFAOYSA-N
XLogP4.40
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.40
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-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2934341
N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
CID 2182140
N-benzyl-2-[3,4-dichloro-2-[(dimethylamino)methyl]phenoxy]-N-methylethanamine
CID 18933589
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-N-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 2182565
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-benzyl-3-(4-chloro-3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 2182131
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
N-benzyl-4-(2-methoxy-4-prop-1-enylphenoxy)-N-methylbutan-1-amine
CID 2934924

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid (CID 2935170) is N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid is Cc1c(Cl)ccc(OCCCCN(C)Cc2ccccc2)c1C.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The InChIKey is WPCRZHMUJWMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.C2H2O4/c1-16-17(2)20(12-11-19(16)21)23-14-8-7-13-22(3)15-18-9-5-4-6-10-18;3-1(4)2(5)6/h4-6,9-12H,7-8,13-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid?
N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid has a molecular weight of 421.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2935170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).