5-[(2,5-dimethylphenyl)methylamino]pentanoic acid

C14H21NO2 — CID 115219012

IUPAC5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
SMILESCc1ccc(C)c(CNCCCCC(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-11-6-7-12(2)13(9-11)10-15-8-4-3-5-14(16)17/h6-7,9,15H,3-5,8,10H2,1-2H3,(H,16,17)
InChIKeyNSGNCRIOXJRYTL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.65
Rot. Bonds7

About 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid

5-[(2,5-dimethylphenyl)methylamino]pentanoic acid (PubChem CID 115219012) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
PubChem CID115219012
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
SMILESCc1ccc(C)c(CNCCCCC(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-11-6-7-12(2)13(9-11)10-15-8-4-3-5-14(16)17/h6-7,9,15H,3-5,8,10H2,1-2H3,(H,16,17)
InChIKeyNSGNCRIOXJRYTL-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
3-[(2,5-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 60960943
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
5-[[2-(2,5-dimethylphenyl)acetyl]amino]hexanoic acid
CID 82854155
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid?
The IUPAC name of 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid (CID 115219012) is 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid is Cc1ccc(C)c(CNCCCCC(=O)O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid?
The InChIKey is NSGNCRIOXJRYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-6-7-12(2)13(9-11)10-15-8-4-3-5-14(16)17/h6-7,9,15H,3-5,8,10H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid?
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 115219012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).