2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride

C15H25ClN2O2 — CID 8695

IUPAC2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChIKeyPPWHTZKZQNXVAE-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.04
Rot. Bonds8

About 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride

2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride (PubChem CID 8695) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride
PubChem CID8695
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIInChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
InChIKeyPPWHTZKZQNXVAE-UHFFFAOYSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.04
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)benzoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride (CID 8695) is 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride is CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride?
The InChIKey is PPWHTZKZQNXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride?
2-(dimethylamino)ethyl 4-(butylamino)benzoate;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 3.04, 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)benzoate;hydrochloride is sourced from PubChem (CID 8695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).