methyl 2-(4-chloroanilino)octanoate

C15H22ClNO2 — CID 63525918

IUPACmethyl 2-(4-chloroanilino)octanoate
SMILESCCCCCCC(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H22ClNO2/c1-3-4-5-6-7-14(15(18)19-2)17-13-10-8-12(16)9-11-13/h8-11,14,17H,3-7H2,1-2H3
InChIKeyKJIVNTHNCSCWKK-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.26
Rot. Bonds8

About methyl 2-(4-chloroanilino)octanoate

methyl 2-(4-chloroanilino)octanoate (PubChem CID 63525918) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)octanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)octanoate
PubChem CID63525918
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-(4-chloroanilino)octanoate
SMILESCCCCCCC(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C15H22ClNO2/c1-3-4-5-6-7-14(15(18)19-2)17-13-10-8-12(16)9-11-13/h8-11,14,17H,3-7H2,1-2H3
InChIKeyKJIVNTHNCSCWKK-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(4-chloroanilino)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-anilinooctanoate
CID 54889679
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
ethyl (2R)-2-anilinotridecanoate
CID 155931058
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
methyl 2-(2-methylanilino)nonanoate
CID 63523567
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
methyl 2-anilinopentanoate
CID 60992581
2-(4-methylanilino)nonanoic acid
CID 63524441
2-(4-bromoanilino)octanoic acid
CID 55223557
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)octanoate?
The IUPAC name of methyl 2-(4-chloroanilino)octanoate (CID 63525918) is methyl 2-(4-chloroanilino)octanoate.
What is the SMILES notation for methyl 2-(4-chloroanilino)octanoate?
The canonical SMILES for methyl 2-(4-chloroanilino)octanoate is CCCCCCC(Nc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloroanilino)octanoate?
The InChIKey is KJIVNTHNCSCWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-3-4-5-6-7-14(15(18)19-2)17-13-10-8-12(16)9-11-13/h8-11,14,17H,3-7H2,1-2H3.
What are the key properties of methyl 2-(4-chloroanilino)octanoate?
methyl 2-(4-chloroanilino)octanoate has a molecular weight of 283.80 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)octanoate is sourced from PubChem (CID 63525918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).