4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid

C13H18ClNO2 — CID 115218768

IUPAC4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyALYSKMDOFFDBSP-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.68
Rot. Bonds7

About 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid

4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid (PubChem CID 115218768) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
PubChem CID115218768
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyALYSKMDOFFDBSP-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
5-[2-(4-ethylphenyl)ethyl-methylamino]pentanoic acid
CID 115219149
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
N-(chloromethyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115263462

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid (CID 115218768) is 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid is CN(CCCC(=O)O)CCc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid?
The InChIKey is ALYSKMDOFFDBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(9-2-3-13(16)17)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid?
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 115218768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).