3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid

C15H24N2O2 — CID 122034530

IUPAC3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)N(C)C[C@H](C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-11(2)17(4)10-12(3)16-9-13-6-5-7-14(8-13)15(18)19/h5-8,11-12,16H,9-10H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyLPXCDJIXTVRPMA-LBPRGKRZSA-N
MW264.37 g/mol
LogP2.20
Rot. Bonds7

About 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid

3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid (PubChem CID 122034530) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
PubChem CID122034530
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)N(C)C[C@H](C)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H24N2O2/c1-11(2)17(4)10-12(3)16-9-13-6-5-7-14(8-13)15(18)19/h5-8,11-12,16H,9-10H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyLPXCDJIXTVRPMA-LBPRGKRZSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 122032989
3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 103254218
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid (CID 122034530) is 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid is CC(C)N(C)C[C@H](C)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid?
The InChIKey is LPXCDJIXTVRPMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-11(2)17(4)10-12(3)16-9-13-6-5-7-14(8-13)15(18)19/h5-8,11-12,16H,9-10H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid?
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid has a molecular weight of 264.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).