4-methylpentyl 4-(methylamino)benzoate

C14H21NO2 — CID 104698967

IUPAC4-methylpentyl 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)5-4-10-17-14(16)12-6-8-13(15-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyDUGKSTZFZKIDMJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.32
Rot. Bonds6

About 4-methylpentyl 4-(methylamino)benzoate

4-methylpentyl 4-(methylamino)benzoate (PubChem CID 104698967) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methylpentyl 4-(methylamino)benzoate.

Molecular Properties

Compound Name4-methylpentyl 4-(methylamino)benzoate
PubChem CID104698967
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-methylpentyl 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)5-4-10-17-14(16)12-6-8-13(15-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyDUGKSTZFZKIDMJ-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(methylamino)benzoate?
The IUPAC name of 4-methylpentyl 4-(methylamino)benzoate (CID 104698967) is 4-methylpentyl 4-(methylamino)benzoate.
What is the SMILES notation for 4-methylpentyl 4-(methylamino)benzoate?
The canonical SMILES for 4-methylpentyl 4-(methylamino)benzoate is CNc1ccc(C(=O)OCCCC(C)C)cc1.
What is the InChIKey of 4-methylpentyl 4-(methylamino)benzoate?
The InChIKey is DUGKSTZFZKIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)5-4-10-17-14(16)12-6-8-13(15-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of 4-methylpentyl 4-(methylamino)benzoate?
4-methylpentyl 4-(methylamino)benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(methylamino)benzoate is sourced from PubChem (CID 104698967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).