2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride

C16H26ClNO4 — CID 2912784

IUPAC2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-16(2,3)17(4)9-10-21-15(18)12-7-8-13(19-5)14(11-12)20-6;/h7-8,11H,9-10H2,1-6H3;1H
InChIKeySKSFKJXXNSNQCM-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.01
Rot. Bonds6

About 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride

2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride (PubChem CID 2912784) has the molecular formula C16H26ClNO4 and a molecular weight of 331.84 g/mol. Its IUPAC name is 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
PubChem CID2912784
Molecular FormulaC16H26ClNO4
Molecular Weight331.84 g/mol
Exact Mass331.16
IUPAC Name2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-16(2,3)17(4)9-10-21-15(18)12-7-8-13(19-5)14(11-12)20-6;/h7-8,11H,9-10H2,1-6H3;1H
InChIKeySKSFKJXXNSNQCM-UHFFFAOYSA-N
XLogP3.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599
2-(methylamino)ethyl 3,4-dimethoxybenzoate;hydrate;hydrochloride
CID 175234881
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
2-[3H-isoindol-1-yl(methyl)amino]ethyl 3,4-dimethoxybenzoate
CID 58727218
3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
CID 53347168
[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
CID 15127825
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride?
The IUPAC name of 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride (CID 2912784) is 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride.
What is the SMILES notation for 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride?
The canonical SMILES for 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride is COc1ccc(C(=O)OCCN(C)C(C)(C)C)cc1OC.Cl.
What is the InChIKey of 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride?
The InChIKey is SKSFKJXXNSNQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.ClH/c1-16(2,3)17(4)9-10-21-15(18)12-7-8-13(19-5)14(11-12)20-6;/h7-8,11H,9-10H2,1-6H3;1H.
What are the key properties of 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride?
2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(methyl)amino]ethyl 3,4-dimethoxybenzoate;hydrochloride is sourced from PubChem (CID 2912784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).