4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid

C20H25NO2 — CID 122031703

IUPAC4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)(CNCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-20(4-2,18-8-6-5-7-9-18)15-21-14-16-10-12-17(13-11-16)19(22)23/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyMGQDTUKUXLBQSG-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.23
Rot. Bonds8

About 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid

4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid (PubChem CID 122031703) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
PubChem CID122031703
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid
SMILESCCC(CC)(CNCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-3-20(4-2,18-8-6-5-7-9-18)15-21-14-16-10-12-17(13-11-16)19(22)23/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyMGQDTUKUXLBQSG-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
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2-ethyl-2-phenyl-N-propylbutan-1-amine
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4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
2-ethyl-N-(2-methylpropyl)-2-phenylbutan-1-amine
CID 62594549
2-ethyl-N-methyl-2-phenylbutan-1-amine
CID 62596018
4-[(2-methylidenebutylamino)methyl]benzoic acid
CID 122035190
(1S)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-1-phenylethanol
CID 1470738
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid (CID 122031703) is 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid is CCC(CC)(CNCc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid?
The InChIKey is MGQDTUKUXLBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-20(4-2,18-8-6-5-7-9-18)15-21-14-16-10-12-17(13-11-16)19(22)23/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23).
What are the key properties of 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid?
4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid has a molecular weight of 311.43 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-2-phenylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122031703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).