2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H22ClNO3S — CID 66527388

IUPAC2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H22ClNO3S/c1-25-11-10-17(19(22)23)21-12-15-4-2-3-5-18(15)24-13-14-6-8-16(20)9-7-14/h2-9,17,21H,10-13H2,1H3,(H,22,23)
InChIKeyPLKJFFPEZGUWAL-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.21
Rot. Bonds10

About 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527388) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527388
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccccc1OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H22ClNO3S/c1-25-11-10-17(19(22)23)21-12-15-4-2-3-5-18(15)24-13-14-6-8-16(20)9-7-14/h2-9,17,21H,10-13H2,1H3,(H,22,23)
InChIKeyPLKJFFPEZGUWAL-UHFFFAOYSA-N
XLogP4.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717038
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721375
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66527388) is 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1ccccc1OCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PLKJFFPEZGUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-25-11-10-17(19(22)23)21-12-15-4-2-3-5-18(15)24-13-14-6-8-16(20)9-7-14/h2-9,17,21H,10-13H2,1H3,(H,22,23).
What are the key properties of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 379.91 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).