3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid

C24H33ClN2O2 — CID 67359198

IUPAC3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid
SMILESCCC(Nc1ccc(C)c(CNCC(C)(C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H33ClN2O2/c1-7-21(18-10-16(3)22(25)17(4)11-18)27-20-9-8-15(2)19(12-20)13-26-14-24(5,6)23(28)29/h8-12,21,26-27H,7,13-14H2,1-6H3,(H,28,29)
InChIKeyYCXYVWVPLORNNX-UHFFFAOYSA-N
MW416.99 g/mol
LogP6.03
Rot. Bonds9

About 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid

3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid (PubChem CID 67359198) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid
PubChem CID67359198
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid
SMILESCCC(Nc1ccc(C)c(CNCC(C)(C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H33ClN2O2/c1-7-21(18-10-16(3)22(25)17(4)11-18)27-20-9-8-15(2)19(12-20)13-26-14-24(5,6)23(28)29/h8-12,21,26-27H,7,13-14H2,1-6H3,(H,28,29)
InChIKeyYCXYVWVPLORNNX-UHFFFAOYSA-N
XLogP6.03
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
CID 67329275
3-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)ethyl]amino]-2-methylphenyl]methylamino]propanoic acid
CID 53339319
[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate
CID 90214780
1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220317
3-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43104292
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
4-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)aniline
CID 63455924
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid (CID 67359198) is 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid is CCC(Nc1ccc(C)c(CNCC(C)(C)C(=O)O)c1)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is YCXYVWVPLORNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O2/c1-7-21(18-10-16(3)22(25)17(4)11-18)27-20-9-8-15(2)19(12-20)13-26-14-24(5,6)23(28)29/h8-12,21,26-27H,7,13-14H2,1-6H3,(H,28,29).
What are the key properties of 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid?
3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 416.99 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(4-chloro-3,5-dimethylphenyl)propylamino]-2-methylphenyl]methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67359198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).