2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid

C12H15Cl2NO2 — CID 69267638

IUPAC2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(4-8(6-15)12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5,7-8H,4,6,15H2,1H3,(H,16,17)
InChIKeyJNBHFULCTVJLMH-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.15
Rot. Bonds5

About 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid

2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid (PubChem CID 69267638) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid
PubChem CID69267638
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(4-8(6-15)12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5,7-8H,4,6,15H2,1H3,(H,16,17)
InChIKeyJNBHFULCTVJLMH-UHFFFAOYSA-N
XLogP3.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid
CID 69269444
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-4-(2,3,5-trimethylphenyl)pentanoic acid
CID 69268125
2-amino-1-(2,5-dichlorophenyl)ethanol
CID 18628108
2-(aminomethyl)-4-(2,4-dimethoxyphenyl)pentanoic acid
CID 69271867
(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
2-(2,5-dichlorophenyl)propanoyl chloride
CID 117047606
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
CID 69268494
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817
2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 87760242

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid (CID 69267638) is 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid is CC(CC(CN)C(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid?
The InChIKey is JNBHFULCTVJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(4-8(6-15)12(16)17)10-5-9(13)2-3-11(10)14/h2-3,5,7-8H,4,6,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid?
2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid is sourced from PubChem (CID 69267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).