butyl 2-(3-chloro-2-methylanilino)acetate

C13H18ClNO2 — CID 54917755

IUPACbutyl 2-(3-chloro-2-methylanilino)acetate
SMILESCCCCOC(=O)CNc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-3-4-8-17-13(16)9-15-12-7-5-6-11(14)10(12)2/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyAZBNRJQEZZSEGI-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.40
Rot. Bonds6

About butyl 2-(3-chloro-2-methylanilino)acetate

butyl 2-(3-chloro-2-methylanilino)acetate (PubChem CID 54917755) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is butyl 2-(3-chloro-2-methylanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(3-chloro-2-methylanilino)acetate
PubChem CID54917755
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namebutyl 2-(3-chloro-2-methylanilino)acetate
SMILESCCCCOC(=O)CNc1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO2/c1-3-4-8-17-13(16)9-15-12-7-5-6-11(14)10(12)2/h5-7,15H,3-4,8-9H2,1-2H3
InChIKeyAZBNRJQEZZSEGI-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxyphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 54813009
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
2-(3-chloro-2-methylanilino)-N-pentylacetamide
CID 109006043
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
N-(3-chloro-2-methylphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821866
butyl 2-[2-(difluoromethoxy)anilino]acetate
CID 60679734
butyl 2-[3-bromo-2-(methoxymethyl)anilino]acetate
CID 61166195
butyl 2-[(5-chloroquinolin-8-yl)amino]acetate
CID 116783881
butyl 2-(2,6-dibromoanilino)acetate
CID 107598810
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]hexanamide
CID 54815058

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chloro-2-methylanilino)acetate?
The IUPAC name of butyl 2-(3-chloro-2-methylanilino)acetate (CID 54917755) is butyl 2-(3-chloro-2-methylanilino)acetate.
What is the SMILES notation for butyl 2-(3-chloro-2-methylanilino)acetate?
The canonical SMILES for butyl 2-(3-chloro-2-methylanilino)acetate is CCCCOC(=O)CNc1cccc(Cl)c1C.
What is the InChIKey of butyl 2-(3-chloro-2-methylanilino)acetate?
The InChIKey is AZBNRJQEZZSEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-8-17-13(16)9-15-12-7-5-6-11(14)10(12)2/h5-7,15H,3-4,8-9H2,1-2H3.
What are the key properties of butyl 2-(3-chloro-2-methylanilino)acetate?
butyl 2-(3-chloro-2-methylanilino)acetate has a molecular weight of 255.75 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chloro-2-methylanilino)acetate is sourced from PubChem (CID 54917755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).