methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate

C16H16ClNO2 — CID 115461452

IUPACmethyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-20-16(19)9-12-5-2-3-6-13(12)11-18-15-8-4-7-14(17)10-15/h2-8,10,18H,9,11H2,1H3
InChIKeyCNSFKSORONZJLN-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate

methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate (PubChem CID 115461452) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
PubChem CID115461452
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Namemethyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO2/c1-20-16(19)9-12-5-2-3-6-13(12)11-18-15-8-4-7-14(17)10-15/h2-8,10,18H,9,11H2,1H3
InChIKeyCNSFKSORONZJLN-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469
methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
CID 107583241
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
2-[(3-chloroanilino)methyl]benzonitrile
CID 28580577
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
methyl N-[3-[(4-chloro-2-methylphenyl)methylamino]phenyl]carbamate
CID 104854030
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
1-(3-chloroanilino)propan-2-one
CID 21364413
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate (CID 115461452) is methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate?
The InChIKey is CNSFKSORONZJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-20-16(19)9-12-5-2-3-6-13(12)11-18-15-8-4-7-14(17)10-15/h2-8,10,18H,9,11H2,1H3.
What are the key properties of methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate?
methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate has a molecular weight of 289.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate is sourced from PubChem (CID 115461452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).