3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid

C19H24N2O3 — CID 17058715

IUPAC3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
SMILESCCN(CC)c1ccc(CNc2cc(C(=O)O)ccc2OC)cc1
InChIInChI=1S/C19H24N2O3/c1-4-21(5-2)16-9-6-14(7-10-16)13-20-17-12-15(19(22)23)8-11-18(17)24-3/h6-12,20H,4-5,13H2,1-3H3,(H,22,23)
InChIKeyCVYKPBFNSZUASM-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.85
Rot. Bonds8

About 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid

3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058715) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17058715
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
SMILESCCN(CC)c1ccc(CNc2cc(C(=O)O)ccc2OC)cc1
InChIInChI=1S/C19H24N2O3/c1-4-21(5-2)16-9-6-14(7-10-16)13-20-17-12-15(19(22)23)8-11-18(17)24-3/h6-12,20H,4-5,13H2,1-3H3,(H,22,23)
InChIKeyCVYKPBFNSZUASM-UHFFFAOYSA-N
XLogP3.85
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
3-[(5-bromothiophen-3-yl)methylamino]-4-methoxybenzoic acid
CID 63742453
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
CID 66416172
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17058738
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid (CID 17058715) is 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid is CCN(CC)c1ccc(CNc2cc(C(=O)O)ccc2OC)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is CVYKPBFNSZUASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-4-21(5-2)16-9-6-14(7-10-16)13-20-17-12-15(19(22)23)8-11-18(17)24-3/h6-12,20H,4-5,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid?
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).