3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid

C22H25NO2 — CID 59031301

IUPAC3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid
SMILESCc1c(C)c(-c2ccc(NC(C)C)cc2)c(C)c(C)c1C#CC(=O)O
InChIInChI=1S/C22H25NO2/c1-13(2)23-19-9-7-18(8-10-19)22-16(5)14(3)20(11-12-21(24)25)15(4)17(22)6/h7-10,13,23H,1-6H3,(H,24,25)
InChIKeyVAMMNKFEJQQHKA-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.84
Rot. Bonds3

About 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid

3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid (PubChem CID 59031301) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid
PubChem CID59031301
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid
SMILESCc1c(C)c(-c2ccc(NC(C)C)cc2)c(C)c(C)c1C#CC(=O)O
InChIInChI=1S/C22H25NO2/c1-13(2)23-19-9-7-18(8-10-19)22-16(5)14(3)20(11-12-21(24)25)15(4)17(22)6/h7-10,13,23H,1-6H3,(H,24,25)
InChIKeyVAMMNKFEJQQHKA-UHFFFAOYSA-N
XLogP4.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethoxy-3,6-dimethyl-N-propan-2-yl-4-[4-(propan-2-ylamino)phenyl]benzamide
CID 89317618
(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide
CID 59031378
(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031364
2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
CID 59031224
1-[4-(propan-2-ylamino)phenyl]butan-1-one
CID 18723683
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
N-[4-(propan-2-ylamino)phenyl]propanamide
CID 43720685
4-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylaniline
CID 28682074
(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide
CID 59031269
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
4-(4-methylphenoxy)-N-propan-2-ylaniline
CID 21043850

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid (CID 59031301) is 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid is Cc1c(C)c(-c2ccc(NC(C)C)cc2)c(C)c(C)c1C#CC(=O)O.
What is the InChIKey of 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid?
The InChIKey is VAMMNKFEJQQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-13(2)23-19-9-7-18(8-10-19)22-16(5)14(3)20(11-12-21(24)25)15(4)17(22)6/h7-10,13,23H,1-6H3,(H,24,25).
What are the key properties of 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid?
3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid has a molecular weight of 335.45 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 59031301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).