3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid

C13H17Cl2NO2 — CID 65057352

IUPAC3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)16(7-6-12(17)18)8-10-4-3-5-11(14)13(10)15/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyJCKPADHUYUGSTN-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.68
Rot. Bonds6

About 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid

3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 65057352) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID65057352
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)16(7-6-12(17)18)8-10-4-3-5-11(14)13(10)15/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyJCKPADHUYUGSTN-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 107306583
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]propan-2-amine
CID 107310022
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[benzyl(propan-2-yl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 109021357
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
N-benzhydryl-2-[(2,3-dichlorophenyl)methyl-methylamino]propanamide
CID 42911455
2-chloro-6-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenol
CID 115903812
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid (CID 65057352) is 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is JCKPADHUYUGSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-9(2)16(7-6-12(17)18)8-10-4-3-5-11(14)13(10)15/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65057352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).