methyl 6-(3-chloro-2-methylanilino)hexanoate

C14H20ClNO2 — CID 82538903

IUPACmethyl 6-(3-chloro-2-methylanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cccc(Cl)c1C
InChIInChI=1S/C14H20ClNO2/c1-11-12(15)7-6-8-13(11)16-10-5-3-4-9-14(17)18-2/h6-8,16H,3-5,9-10H2,1-2H3
InChIKeyFRTJDYGCYKCFFT-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.79
Rot. Bonds7

About methyl 6-(3-chloro-2-methylanilino)hexanoate

methyl 6-(3-chloro-2-methylanilino)hexanoate (PubChem CID 82538903) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 6-(3-chloro-2-methylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-2-methylanilino)hexanoate
PubChem CID82538903
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 6-(3-chloro-2-methylanilino)hexanoate
SMILESCOC(=O)CCCCCNc1cccc(Cl)c1C
InChIInChI=1S/C14H20ClNO2/c1-11-12(15)7-6-8-13(11)16-10-5-3-4-9-14(17)18-2/h6-8,16H,3-5,9-10H2,1-2H3
InChIKeyFRTJDYGCYKCFFT-UHFFFAOYSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.79
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

3-chloro-2-methyl-N-octylaniline
CID 43129192
methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
CID 79840643
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
methyl 3-(2-bromo-3-chloroanilino)propanoate
CID 103479005
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
CID 88761525
3-(3-chloro-2-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037795
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
butyl 2-(3-chloro-2-methylanilino)acetate
CID 54917755
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
methyl 6-[2-(trifluoromethylsulfonyl)anilino]hexanoate
CID 60597269

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-2-methylanilino)hexanoate?
The IUPAC name of methyl 6-(3-chloro-2-methylanilino)hexanoate (CID 82538903) is methyl 6-(3-chloro-2-methylanilino)hexanoate.
What is the SMILES notation for methyl 6-(3-chloro-2-methylanilino)hexanoate?
The canonical SMILES for methyl 6-(3-chloro-2-methylanilino)hexanoate is COC(=O)CCCCCNc1cccc(Cl)c1C.
What is the InChIKey of methyl 6-(3-chloro-2-methylanilino)hexanoate?
The InChIKey is FRTJDYGCYKCFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11-12(15)7-6-8-13(11)16-10-5-3-4-9-14(17)18-2/h6-8,16H,3-5,9-10H2,1-2H3.
What are the key properties of methyl 6-(3-chloro-2-methylanilino)hexanoate?
methyl 6-(3-chloro-2-methylanilino)hexanoate has a molecular weight of 269.77 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-2-methylanilino)hexanoate is sourced from PubChem (CID 82538903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).