4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid

C14H21NO2 — CID 124594633

IUPAC4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)15-9-11-5-7-12(8-6-11)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyMZFNSUBLEYTXHW-JTQLQIEISA-N
MW235.33 g/mol
LogP2.91
Rot. Bonds4

About 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid

4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid (PubChem CID 124594633) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
PubChem CID124594633
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)15-9-11-5-7-12(8-6-11)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyMZFNSUBLEYTXHW-JTQLQIEISA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 87783224
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 65348249
methane;4-(methylaminomethyl)benzoic acid
CID 159753139

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid (CID 124594633) is 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid is C[C@H](NCc1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid?
The InChIKey is MZFNSUBLEYTXHW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(14(2,3)4)15-9-11-5-7-12(8-6-11)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid?
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 124594633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).