3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid

C17H27NO2 — CID 20738033

IUPAC3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C)CN(Cc1cccc(CCC(=O)O)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-7-5-6-15(10-16)8-9-17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyZOUVBEBCEJFODZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.57
Rot. Bonds8

About 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid

3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 20738033) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid
PubChem CID20738033
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C)CN(Cc1cccc(CCC(=O)O)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-7-5-6-15(10-16)8-9-17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyZOUVBEBCEJFODZ-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
3-[3-[hydroxy-di(propan-2-yl)silyl]phenyl]propanoic acid
CID 91363751
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 169427528
3-[3-(3-aminophenyl)propanoyl-propan-2-ylamino]propanoic acid
CID 115341312
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93162276
N-[[3-(aminomethyl)phenyl]methyl]-N,4-dimethylpentanamide
CID 43248613

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid (CID 20738033) is 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid is CC(C)CN(Cc1cccc(CCC(=O)O)c1)C(C)C.
What is the InChIKey of 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is ZOUVBEBCEJFODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)11-18(14(3)4)12-16-7-5-6-15(10-16)8-9-17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid?
3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 20738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).