2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid

C13H18ClNO2 — CID 122040052

IUPAC2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H18ClNO2/c1-2-7-15(10-13(16)17)8-6-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3,(H,16,17)
InChIKeyVTEJLOPCTSBIKL-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.68
Rot. Bonds7

About 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid

2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid (PubChem CID 122040052) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid
PubChem CID122040052
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid
SMILESCCCN(CCc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C13H18ClNO2/c1-2-7-15(10-13(16)17)8-6-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3,(H,16,17)
InChIKeyVTEJLOPCTSBIKL-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

2-(3-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948549
2-(3-Chlorophenyl)ethyl-trimethylazanium formate
CID 137653324
2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 75371969
2-[Carboxymethyl(3-phenylpropyl)amino]acetic acid
CID 747006
N-(2-phenylethyl)iminodiacetic acid
CID 771651
(3-Chloro-benzylamino)-acetic acid
CID 427172
2-(((2-Chlorophenyl)methyl)(ethyl)amino)acetic acid hydrochloride
CID 102555145
2-{[(3-Chloro-2-methylphenyl)methyl](prop-2-yn-1-yl)amino}acetic acid
CID 136573254
N-[2-(2-chlorophenyl)ethyl]glycine
CID 13236090
N-[2-(4-chlorophenyl)ethyl]glycine
CID 57148080
N-[2-(3-chlorophenyl)ethyl]glycine
CID 82126888
2-[(E)-2-(3-chlorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162412273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid (CID 122040052) is 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid is CCCN(CCc1cccc(Cl)c1)CC(=O)O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid?
The InChIKey is VTEJLOPCTSBIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-7-15(10-13(16)17)8-6-11-4-3-5-12(14)9-11/h3-5,9H,2,6-8,10H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid?
2-[2-(3-chlorophenyl)ethyl-propylamino]acetic 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 2-[2-(3-chlorophenyl)ethyl-propylamino]acetic acid is sourced from PubChem (CID 122040052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).