2-[(3,4-dimethylphenyl)methylamino]pentanoic acid

C14H21NO2 — CID 54977543

IUPAC2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-5-13(14(16)17)15-9-12-7-6-10(2)11(3)8-12/h6-8,13,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyNDIYJJJXFKNTPB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.65
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid

2-[(3,4-dimethylphenyl)methylamino]pentanoic acid (PubChem CID 54977543) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
PubChem CID54977543
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-5-13(14(16)17)15-9-12-7-6-10(2)11(3)8-12/h6-8,13,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyNDIYJJJXFKNTPB-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67333166
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
2-[(4-cyclopentylphenyl)methylamino]pentanoic acid
CID 122039745

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid (CID 54977543) is 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid?
The InChIKey is NDIYJJJXFKNTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-13(14(16)17)15-9-12-7-6-10(2)11(3)8-12/h6-8,13,15H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid?
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 54977543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).