methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate

C14H20ClNO2 — CID 174575755

IUPACmethyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(Cl)c(N(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-16(2)13-10-11(8-9-12(13)15)6-4-5-7-14(17)18-3/h8-10H,4-7H2,1-3H3
InChIKeyFWGKONNDKQJSBN-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.29
Rot. Bonds6

About methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate

methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate (PubChem CID 174575755) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
PubChem CID174575755
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
SMILESCOC(=O)CCCCc1ccc(Cl)c(N(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-16(2)13-10-11(8-9-12(13)15)6-4-5-7-14(17)18-3/h8-10H,4-7H2,1-3H3
InChIKeyFWGKONNDKQJSBN-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate?
The IUPAC name of methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate (CID 174575755) is methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate.
What is the SMILES notation for methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate?
The canonical SMILES for methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate is COC(=O)CCCCc1ccc(Cl)c(N(C)C)c1.
What is the InChIKey of methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate?
The InChIKey is FWGKONNDKQJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-16(2)13-10-11(8-9-12(13)15)6-4-5-7-14(17)18-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate?
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate has a molecular weight of 269.77 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate is sourced from PubChem (CID 174575755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).