4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid

C19H27Cl2NO2 — CID 122031256

IUPAC4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(Cc1ccc(Cl)cc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27Cl2NO2/c1-12(2)9-17(10-14-3-6-15(20)11-18(14)21)22-16-7-4-13(5-8-16)19(23)24/h3,6,11-13,16-17,22H,4-5,7-10H2,1-2H3,(H,23,24)
InChIKeyQLEKIKYQXCENOS-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.18
Rot. Bonds7

About 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122031256) has the molecular formula C19H27Cl2NO2 and a molecular weight of 372.34 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122031256
Molecular FormulaC19H27Cl2NO2
Molecular Weight372.34 g/mol
Exact Mass371.14
IUPAC Name4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(Cc1ccc(Cl)cc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27Cl2NO2/c1-12(2)9-17(10-14-3-6-15(20)11-18(14)21)22-16-7-4-13(5-8-16)19(23)24/h3,6,11-13,16-17,22H,4-5,7-10H2,1-2H3,(H,23,24)
InChIKeyQLEKIKYQXCENOS-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]hydrazine
CID 105199055
4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
CID 65054767
N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
CID 142918333
3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
3-(2,4-dichlorophenyl)-2-methyl-N-piperidin-4-ylpropanamide
CID 119389948
2-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]cyclobutyl]acetic acid
CID 166254759
2-[(2,4-dichlorophenyl)methyl]-3-methylbutan-1-ol
CID 66059189
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
1-[(2,4-dichlorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025099
2-(cyclopropylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100516
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 122031256) is 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid is CC(C)CC(Cc1ccc(Cl)cc1Cl)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QLEKIKYQXCENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO2/c1-12(2)9-17(10-14-3-6-15(20)11-18(14)21)22-16-7-4-13(5-8-16)19(23)24/h3,6,11-13,16-17,22H,4-5,7-10H2,1-2H3,(H,23,24).
What are the key properties of 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 372.34 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorophenyl)-4-methylpentan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).