2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate

C16H26N2O2 — CID 57399111

IUPAC2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1C
InChIInChI=1S/C16H26N2O2/c1-5-6-9-17-15-8-7-14(12-13(15)2)16(19)20-11-10-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyRBMGQPXZRYKFBY-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.93
Rot. Bonds8

About 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate

2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate (PubChem CID 57399111) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate
PubChem CID57399111
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1C
InChIInChI=1S/C16H26N2O2/c1-5-6-9-17-15-8-7-14(12-13(15)2)16(19)20-11-10-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyRBMGQPXZRYKFBY-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate (CID 57399111) is 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate is CCCCNc1ccc(C(=O)OCCN(C)C)cc1C.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate?
The InChIKey is RBMGQPXZRYKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-6-9-17-15-8-7-14(12-13(15)2)16(19)20-11-10-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate?
2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate has a molecular weight of 278.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(butylamino)-3-methylbenzoate is sourced from PubChem (CID 57399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).