2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid

C12H15Cl2NO2 — CID 69269444

IUPAC2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(5-8(6-15)12(16)17)9-3-2-4-10(13)11(9)14/h2-4,7-8H,5-6,15H2,1H3,(H,16,17)
InChIKeyBBSUQCNKSWGJGL-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.15
Rot. Bonds5

About 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid

2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid (PubChem CID 69269444) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid
PubChem CID69269444
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(5-8(6-15)12(16)17)9-3-2-4-10(13)11(9)14/h2-4,7-8H,5-6,15H2,1H3,(H,16,17)
InChIKeyBBSUQCNKSWGJGL-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-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-4-(2,5-dichlorophenyl)pentanoic acid
CID 69267638
2-(aminomethyl)-4-(2,3-dichlorophenyl)pentan-1-ol
CID 83924659
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
5-(2,3-dichlorophenyl)hexane-2,3-diol
CID 83924753
6-(2,3-dichlorophenyl)heptane-3,4-diol
CID 83924756
5-amino-4-(2,3-dichlorophenyl)pentan-2-ol
CID 81422224
N-(3-aminopropyl)-3-(2,3-dichlorophenyl)butanamide
CID 141089706
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
CID 69268494
2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
CID 69268100
2-(aminomethyl)-1-(2,3-dichlorophenyl)-4-methylpentan-1-ol
CID 65187721

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid (CID 69269444) is 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid is CC(CC(CN)C(=O)O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid?
The InChIKey is BBSUQCNKSWGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(5-8(6-15)12(16)17)9-3-2-4-10(13)11(9)14/h2-4,7-8H,5-6,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid?
2-(aminomethyl)-4-(2,3-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-(2,3-dichlorophenyl)pentanoic acid is sourced from PubChem (CID 69269444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).