4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid

C25H33NO2 — CID 68521425

IUPAC4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)CC1CCCCC1
InChIInChI=1S/C25H33NO2/c1-2-3-17-26(18-20-7-5-4-6-8-20)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25(27)28/h9-16,20H,2-8,17-19H2,1H3,(H,27,28)
InChIKeyUYSJLFVPERBPAD-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.23
Rot. Bonds9

About 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid

4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid (PubChem CID 68521425) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
PubChem CID68521425
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)CC1CCCCC1
InChIInChI=1S/C25H33NO2/c1-2-3-17-26(18-20-7-5-4-6-8-20)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25(27)28/h9-16,20H,2-8,17-19H2,1H3,(H,27,28)
InChIKeyUYSJLFVPERBPAD-UHFFFAOYSA-N
XLogP6.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid (CID 68521425) is 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid is CCCCN(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)CC1CCCCC1.
What is the InChIKey of 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is UYSJLFVPERBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-3-17-26(18-20-7-5-4-6-8-20)19-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25(27)28/h9-16,20H,2-8,17-19H2,1H3,(H,27,28).
What are the key properties of 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 379.54 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 68521425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).