3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid

C19H24N2O2 — CID 122032989

IUPAC3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)C(c1ccccc1)N(C)C
InChIInChI=1S/C19H24N2O2/c1-14(18(21(2)3)16-9-5-4-6-10-16)20-13-15-8-7-11-17(12-15)19(22)23/h4-12,14,18,20H,13H2,1-3H3,(H,22,23)
InChIKeyBUOMFPOUEYRGIJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.17
Rot. Bonds7

About 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid

3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid (PubChem CID 122032989) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
PubChem CID122032989
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid
SMILESCC(NCc1cccc(C(=O)O)c1)C(c1ccccc1)N(C)C
InChIInChI=1S/C19H24N2O2/c1-14(18(21(2)3)16-9-5-4-6-10-16)20-13-15-8-7-11-17(12-15)19(22)23/h4-12,14,18,20H,13H2,1-3H3,(H,22,23)
InChIKeyBUOMFPOUEYRGIJ-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
CID 122031089
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid (CID 122032989) is 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid is CC(NCc1cccc(C(=O)O)c1)C(c1ccccc1)N(C)C.
What is the InChIKey of 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid?
The InChIKey is BUOMFPOUEYRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14(18(21(2)3)16-9-5-4-6-10-16)20-13-15-8-7-11-17(12-15)19(22)23/h4-12,14,18,20H,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid?
3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(dimethylamino)-1-phenylpropan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).