N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid

C18H21NO5 — CID 17367859

IUPACN-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
SMILESCOc1cccc(CNc2ccc(C)c(C)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NO.C2H2O4/c1-12-7-8-15(9-13(12)2)17-11-14-5-4-6-16(10-14)18-3;3-1(4)2(5)6/h4-10,17H,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPYFYCGQXHLIKHV-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.08
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid

N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid (PubChem CID 17367859) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
PubChem CID17367859
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC NameN-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
SMILESCOc1cccc(CNc2ccc(C)c(C)c2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NO.C2H2O4/c1-12-7-8-15(9-13(12)2)17-11-14-5-4-6-16(10-14)18-3;3-1(4)2(5)6/h4-10,17H,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPYFYCGQXHLIKHV-UHFFFAOYSA-N
XLogP3.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[3-[(3-methoxyphenyl)methylamino]phenyl]propanamide
CID 28661894
3-[(3-methoxyphenyl)methylamino]-N-methylbenzamide
CID 28650224
2-(3-fluoro-4-methylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 31525565
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
2-(3,4-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]propanamide
CID 53286233

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid (CID 17367859) is N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid is COc1cccc(CNc2ccc(C)c(C)c2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid?
The InChIKey is PYFYCGQXHLIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C2H2O4/c1-12-7-8-15(9-13(12)2)17-11-14-5-4-6-16(10-14)18-3;3-1(4)2(5)6/h4-10,17H,11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid?
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid has a molecular weight of 331.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid is sourced from PubChem (CID 17367859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).