2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate

C17H28BrN3O3 — CID 88735829

IUPAC2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate
SMILESCCN(CC)c1cc(C(=O)OCCN(C)CCO)c(C)c(Br)c1N
InChIInChI=1S/C17H28BrN3O3/c1-5-21(6-2)14-11-13(12(3)15(18)16(14)19)17(23)24-10-8-20(4)7-9-22/h11,22H,5-10,19H2,1-4H3
InChIKeyOQMWQTDWXZBHFR-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.27
Rot. Bonds9

About 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate

2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate (PubChem CID 88735829) has the molecular formula C17H28BrN3O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate
PubChem CID88735829
Molecular FormulaC17H28BrN3O3
Molecular Weight402.33 g/mol
Exact Mass401.13
IUPAC Name2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate
SMILESCCN(CC)c1cc(C(=O)OCCN(C)CCO)c(C)c(Br)c1N
InChIInChI=1S/C17H28BrN3O3/c1-5-21(6-2)14-11-13(12(3)15(18)16(14)19)17(23)24-10-8-20(4)7-9-22/h11,22H,5-10,19H2,1-4H3
InChIKeyOQMWQTDWXZBHFR-UHFFFAOYSA-N
XLogP2.27
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate
CID 88772687
2-(diethylamino)ethyl 4-amino-2,3,5-trimethylbenzoate
CID 142700102
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
2-[2-hydroxyethyl(methyl)amino]ethyl propanoate
CID 123682095
ethyl 2-amino-5-[ethyl(3-hydroxypropyl)amino]pyridine-4-carboxylate
CID 114195355
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
ethyl 5-amino-3-chloro-2-[2-hydroxyethyl(2-methoxyethyl)amino]benzoate
CID 107196691
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate (CID 88735829) is 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate is CCN(CC)c1cc(C(=O)OCCN(C)CCO)c(C)c(Br)c1N.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate?
The InChIKey is OQMWQTDWXZBHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O3/c1-5-21(6-2)14-11-13(12(3)15(18)16(14)19)17(23)24-10-8-20(4)7-9-22/h11,22H,5-10,19H2,1-4H3.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate?
2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate has a molecular weight of 402.33 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate is sourced from PubChem (CID 88735829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).