[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride

C16H26ClNO2 — CID 3064375

IUPAC[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride
SMILESCCCCCNC(C)(C)COC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-4-5-9-12-17-16(2,3)13-19-15(18)14-10-7-6-8-11-14;/h6-8,10-11,17H,4-5,9,12-13H2,1-3H3;1H
InChIKeyUGMUTLQMCHIGHH-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.82
Rot. Bonds8

About [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride

[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride (PubChem CID 3064375) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride
PubChem CID3064375
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride
SMILESCCCCCNC(C)(C)COC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-4-5-9-12-17-16(2,3)13-19-15(18)14-10-7-6-8-11-14;/h6-8,10-11,17H,4-5,9,12-13H2,1-3H3;1H
InChIKeyUGMUTLQMCHIGHH-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.82
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 [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride?
The IUPAC name of [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride (CID 3064375) is [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride.
What is the SMILES notation for [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride?
The canonical SMILES for [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride is CCCCCNC(C)(C)COC(=O)c1ccccc1.Cl.
What is the InChIKey of [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride?
The InChIKey is UGMUTLQMCHIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-4-5-9-12-17-16(2,3)13-19-15(18)14-10-7-6-8-11-14;/h6-8,10-11,17H,4-5,9,12-13H2,1-3H3;1H.
What are the key properties of [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride?
[2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(pentylamino)propyl] benzoate;hydrochloride is sourced from PubChem (CID 3064375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).