2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

C13H18ClFN2O2 — CID 107425991

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQRWHAQKMDPWKAE-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.93
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425991) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425991
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQRWHAQKMDPWKAE-UHFFFAOYSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426116
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
N-[(3-chloro-4-fluorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157979
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425991) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is QRWHAQKMDPWKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-16(2)5-6-17(9-13(18)19)8-10-3-4-12(15)11(14)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 288.75 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).