4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid

C28H33NO2 — CID 29896

IUPAC4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccccc2)cc1.NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H16O2.C12H17N/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h3-11,15H,2H2,1H3,(H,17,18);1-5,11-12H,6-9,13H2
InChIKeyKWFFVBCJCQQAIV-UHFFFAOYSA-N
MW415.58 g/mol
LogP6.60
Rot. Bonds5

About 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid

4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid (PubChem CID 29896) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid
PubChem CID29896
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccccc2)cc1.NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H16O2.C12H17N/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h3-11,15H,2H2,1H3,(H,17,18);1-5,11-12H,6-9,13H2
InChIKeyKWFFVBCJCQQAIV-UHFFFAOYSA-N
XLogP6.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ibuprofen Lysine
CID 9841440
4-amino-6-(4-octylphenyl)hexanoic Acid
CID 10125714
(2r)-2-Amino-5-(3-Methylphenyl)-5,5-Diphenylpropanoic Acid
CID 56964577
(2s)-2-Amino-5-(3-Methylphenyl)-5,5-Diphenylpropanoic Acid
CID 57325589
(2S)-2-amino-5,5,5-triphenylpentanoic acid
CID 57325587
2-Amino-5,5,5-triphenylpentanoic acid
CID 57326382
Ibuprofen DL-lysine
CID 9863332
2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid
CID 56931000
(2R)-2-amino-5,5,5-triphenylpentanoic acid
CID 57325586
(2R)-2-amino-5-(4-methylphenyl)-5,5-diphenylpentanoic acid
CID 57325588
(2S)-2-amino-5-(4-methylphenyl)-5,5-diphenylpentanoic acid
CID 57325590
2-Amino-5-(4-methylphenyl)-5,5-diphenylpentanoic acid
CID 57326680

Frequently Asked Questions

What is the IUPAC name of 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid?
The IUPAC name of 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid (CID 29896) is 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid?
The canonical SMILES for 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(-c2ccccc2)cc1.NC1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid?
The InChIKey is KWFFVBCJCQQAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C12H17N/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h3-11,15H,2H2,1H3,(H,17,18);1-5,11-12H,6-9,13H2.
What are the key properties of 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid?
4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid has a molecular weight of 415.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylcyclohexan-1-amine;2-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 29896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).