3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid

C14H21NO2 — CID 61481727

IUPAC3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-4-15(8-7-14(16)17)10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyDDPYRMFQRDMHDR-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid

3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid (PubChem CID 61481727) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
PubChem CID61481727
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(C)ccc1C
InChIInChI=1S/C14H21NO2/c1-4-15(8-7-14(16)17)10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyDDPYRMFQRDMHDR-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2,5-dimethylphenyl)methyl]-N'-ethylethane-1,2-diamine
CID 61481983
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
CID 105403572
3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 114058133
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
2-(2-chloroethoxy)-N-[(2,5-dimethylphenyl)methyl]-N-ethylethanamine
CID 114263776
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
4-[ethyl-[(6-methylnaphthalen-2-yl)methyl]amino]butanoic acid
CID 144687720

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid (CID 61481727) is 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1cc(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is DDPYRMFQRDMHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(8-7-14(16)17)10-13-9-11(2)5-6-12(13)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61481727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).