3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid

C30H36NO3P — CID 67778550

IUPAC3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cccc(C(C#Cc2ccc(CNCCCP(=O)(O)O)cc2C)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H36NO3P/c1-22-7-5-8-29(17-22)30(20-26-10-9-23(2)24(3)18-26)14-13-28-12-11-27(19-25(28)4)21-31-15-6-16-35(32,33)34/h5,7-12,17-19,30-31H,6,15-16,20-21H2,1-4H3,(H2,32,33,34)
InChIKeyLMNHEGNJXRYJQG-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.96
Rot. Bonds9

About 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid

3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid (PubChem CID 67778550) has the molecular formula C30H36NO3P and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
PubChem CID67778550
Molecular FormulaC30H36NO3P
Molecular Weight489.60 g/mol
Exact Mass489.24
IUPAC Name3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
SMILESCc1cccc(C(C#Cc2ccc(CNCCCP(=O)(O)O)cc2C)Cc2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H36NO3P/c1-22-7-5-8-29(17-22)30(20-26-10-9-23(2)24(3)18-26)14-13-28-12-11-27(19-25(28)4)21-31-15-6-16-35(32,33)34/h5,7-12,17-19,30-31H,6,15-16,20-21H2,1-4H3,(H2,32,33,34)
InChIKeyLMNHEGNJXRYJQG-UHFFFAOYSA-N
XLogP5.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[6-(4-methylphenyl)hexyl]-3-(1,1,2,2,2-pentafluoroethyl)phenyl]methylamino]propylphosphonic acid
CID 78324859
3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid
CID 123241409
3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid
CID 118077919
3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118239109
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-hydroxy-6-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methylamino]hexanoic acid
CID 138632241
3-[(3-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10287343
3-(3-methylphenyl)-2-(2-phosphonoethylamino)propanoic acid
CID 67255747
2,2-bis(3-methylphenyl)ethylphosphonic acid
CID 118195001
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
1-(3,4-dimethylphenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 66087965

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid (CID 67778550) is 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid is Cc1cccc(C(C#Cc2ccc(CNCCCP(=O)(O)O)cc2C)Cc2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid?
The InChIKey is LMNHEGNJXRYJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO3P/c1-22-7-5-8-29(17-22)30(20-26-10-9-23(2)24(3)18-26)14-13-28-12-11-27(19-25(28)4)21-31-15-6-16-35(32,33)34/h5,7-12,17-19,30-31H,6,15-16,20-21H2,1-4H3,(H2,32,33,34).
What are the key properties of 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid?
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid has a molecular weight of 489.60 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 67778550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).