2-(3-methylbutylamino)ethyl 4-methoxybenzoate

C15H23NO3 — CID 82532040

IUPAC2-(3-methylbutylamino)ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCNCCC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-12(2)8-9-16-10-11-19-15(17)13-4-6-14(18-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3
InChIKeyCDGPUVJDDLCJGS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.49
Rot. Bonds8

About 2-(3-methylbutylamino)ethyl 4-methoxybenzoate

2-(3-methylbutylamino)ethyl 4-methoxybenzoate (PubChem CID 82532040) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-(3-methylbutylamino)ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-(3-methylbutylamino)ethyl 4-methoxybenzoate
PubChem CID82532040
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-(3-methylbutylamino)ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCNCCC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-12(2)8-9-16-10-11-19-15(17)13-4-6-14(18-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3
InChIKeyCDGPUVJDDLCJGS-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.49
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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Related Compounds

2-(3-methylbutylamino)ethyl 3-chlorobenzoate
CID 82532030
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
3,4-dichlorobutyl 4-methoxybenzoate
CID 164744091
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
CID 102488196
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylbutylamino)acetamide
CID 109005309
2-[2-(4-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210163
1-(4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94258475
5-bromopentyl 4-methoxybenzoate
CID 164687331
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
icosyl 4-methoxybenzoate
CID 71438594
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)ethyl 4-methoxybenzoate?
The IUPAC name of 2-(3-methylbutylamino)ethyl 4-methoxybenzoate (CID 82532040) is 2-(3-methylbutylamino)ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-(3-methylbutylamino)ethyl 4-methoxybenzoate?
The canonical SMILES for 2-(3-methylbutylamino)ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCNCCC(C)C)cc1.
What is the InChIKey of 2-(3-methylbutylamino)ethyl 4-methoxybenzoate?
The InChIKey is CDGPUVJDDLCJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(2)8-9-16-10-11-19-15(17)13-4-6-14(18-3)7-5-13/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of 2-(3-methylbutylamino)ethyl 4-methoxybenzoate?
2-(3-methylbutylamino)ethyl 4-methoxybenzoate has a molecular weight of 265.35 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)ethyl 4-methoxybenzoate is sourced from PubChem (CID 82532040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).