4-methylpentyl 2-(3-chloroanilino)acetate

C14H20ClNO2 — CID 61304082

IUPAC4-methylpentyl 2-(3-chloroanilino)acetate
SMILESCC(C)CCCOC(=O)CNc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)5-4-8-18-14(17)10-16-13-7-3-6-12(15)9-13/h3,6-7,9,11,16H,4-5,8,10H2,1-2H3
InChIKeySSIPKVPZEGBSQC-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.73
Rot. Bonds7

About 4-methylpentyl 2-(3-chloroanilino)acetate

4-methylpentyl 2-(3-chloroanilino)acetate (PubChem CID 61304082) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-methylpentyl 2-(3-chloroanilino)acetate.

Molecular Properties

Compound Name4-methylpentyl 2-(3-chloroanilino)acetate
PubChem CID61304082
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-methylpentyl 2-(3-chloroanilino)acetate
SMILESCC(C)CCCOC(=O)CNc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)5-4-8-18-14(17)10-16-13-7-3-6-12(15)9-13/h3,6-7,9,11,16H,4-5,8,10H2,1-2H3
InChIKeySSIPKVPZEGBSQC-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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

octyl 2-(3-chloroanilino)acetate
CID 63541877
propyl 2-(3-chloroanilino)acetate
CID 60835010
4-methylpentyl 2-(4-hydroxyanilino)acetate
CID 61303683
2-(3-chloroanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54809291
(3-chlorophenyl)methyl 2-(3-chloroanilino)acetate
CID 65127418
1-(3-chloroanilino)propan-2-one
CID 21364413
(4-bromophenyl)methyl 2-(3-chloroanilino)acetate
CID 82824756
(3-methoxyphenyl)methyl 2-(3-chloroanilino)acetate
CID 61280033
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
N-[4-[[2-(3-chloroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54809091
2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(3-chloroanilino)acetate?
The IUPAC name of 4-methylpentyl 2-(3-chloroanilino)acetate (CID 61304082) is 4-methylpentyl 2-(3-chloroanilino)acetate.
What is the SMILES notation for 4-methylpentyl 2-(3-chloroanilino)acetate?
The canonical SMILES for 4-methylpentyl 2-(3-chloroanilino)acetate is CC(C)CCCOC(=O)CNc1cccc(Cl)c1.
What is the InChIKey of 4-methylpentyl 2-(3-chloroanilino)acetate?
The InChIKey is SSIPKVPZEGBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11(2)5-4-8-18-14(17)10-16-13-7-3-6-12(15)9-13/h3,6-7,9,11,16H,4-5,8,10H2,1-2H3.
What are the key properties of 4-methylpentyl 2-(3-chloroanilino)acetate?
4-methylpentyl 2-(3-chloroanilino)acetate has a molecular weight of 269.77 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(3-chloroanilino)acetate is sourced from PubChem (CID 61304082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).