2-[(3-methyl-1-phenylbutyl)amino]benzoic acid

C18H21NO2 — CID 43322105

IUPAC2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
SMILESCC(C)CC(Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13(2)12-17(14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)18(20)21/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyLRMHUVALVKTZFA-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.58
Rot. Bonds6

About 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid

2-[(3-methyl-1-phenylbutyl)amino]benzoic acid (PubChem CID 43322105) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
PubChem CID43322105
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
SMILESCC(C)CC(Nc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13(2)12-17(14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)18(20)21/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyLRMHUVALVKTZFA-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methoxy-1-phenylethyl)amino]benzoic acid
CID 103463586
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
2-(butan-2-ylamino)benzoic acid
CID 19609454
N-[4-[(3-methyl-1-phenylbutyl)amino]phenyl]acetamide
CID 43824761
ethyl 2-(1-phenylpropylamino)benzoate
CID 43322187
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-(3-hydroxybutan-2-ylamino)benzoic acid
CID 131071288
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79250086
2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
CID 139246752
2-[(3-methyl-1-phenylbutyl)amino]acetic acid
CID 43135143

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid?
The IUPAC name of 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid (CID 43322105) is 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid?
The canonical SMILES for 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid is CC(C)CC(Nc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid?
The InChIKey is LRMHUVALVKTZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(2)12-17(14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)18(20)21/h3-11,13,17,19H,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid?
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-phenylbutyl)amino]benzoic acid is sourced from PubChem (CID 43322105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).