4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid

C20H31NO2 — CID 122028804

IUPAC4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid
SMILESCCCC1CCC(N(Cc2ccc(C(=O)O)cc2)C(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-5-16-8-12-19(13-9-16)21(15(2)3)14-17-6-10-18(11-7-17)20(22)23/h6-7,10-11,15-16,19H,4-5,8-9,12-14H2,1-3H3,(H,22,23)
InChIKeyAZEAIMWQKHEVJH-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.95
Rot. Bonds7

About 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid

4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 122028804) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid
PubChem CID122028804
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid
SMILESCCCC1CCC(N(Cc2ccc(C(=O)O)cc2)C(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-5-16-8-12-19(13-9-16)21(15(2)3)14-17-6-10-18(11-7-17)20(22)23/h6-7,10-11,15-16,19H,4-5,8-9,12-14H2,1-3H3,(H,22,23)
InChIKeyAZEAIMWQKHEVJH-UHFFFAOYSA-N
XLogP4.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid (CID 122028804) is 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid is CCCC1CCC(N(Cc2ccc(C(=O)O)cc2)C(C)C)CC1.
What is the InChIKey of 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is AZEAIMWQKHEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-5-16-8-12-19(13-9-16)21(15(2)3)14-17-6-10-18(11-7-17)20(22)23/h6-7,10-11,15-16,19H,4-5,8-9,12-14H2,1-3H3,(H,22,23).
What are the key properties of 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid?
4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 317.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl-(4-propylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122028804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).