3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid

C15H21Cl2NO2 — CID 65058470

IUPAC3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H21Cl2NO2/c1-10(11-5-6-12(16)13(17)9-11)18(15(2,3)4)8-7-14(19)20/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyKHLCLVMRMHYVBP-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.63
Rot. Bonds5

About 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid

3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid (PubChem CID 65058470) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
PubChem CID65058470
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H21Cl2NO2/c1-10(11-5-6-12(16)13(17)9-11)18(15(2,3)4)8-7-14(19)20/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)
InChIKeyKHLCLVMRMHYVBP-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethyl-tert-butylamino]propanoic acid
CID 65058848
3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
CID 110830643
4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
CID 119204564
3-[tert-butyl-[1-(2,5-dimethylphenyl)ethyl]amino]propanoic acid
CID 65058278
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
2-[tert-butyl(1-naphthalen-2-ylethyl)amino]acetic acid
CID 79263498
3-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]propanoic acid
CID 65058660
3-[tert-butyl-[1-(4-ethylphenyl)propyl]amino]propanoic acid
CID 65058328
1-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 116914680
2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
CID 119187880
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid (CID 65058470) is 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid is CC(c1ccc(Cl)c(Cl)c1)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid?
The InChIKey is KHLCLVMRMHYVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-10(11-5-6-12(16)13(17)9-11)18(15(2,3)4)8-7-14(19)20/h5-6,9-10H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid?
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid has a molecular weight of 318.24 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 65058470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).