ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate

C16H26N2O3 — CID 115545495

IUPACethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CCO)C(CC)CC)c1N
InChIInChI=1S/C16H26N2O3/c1-4-12(5-2)18(10-11-19)14-9-7-8-13(15(14)17)16(20)21-6-3/h7-9,12,19H,4-6,10-11,17H2,1-3H3
InChIKeyRFWXHBUBTTWNLP-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.43
Rot. Bonds8

About ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate

ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate (PubChem CID 115545495) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
PubChem CID115545495
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(CCO)C(CC)CC)c1N
InChIInChI=1S/C16H26N2O3/c1-4-12(5-2)18(10-11-19)14-9-7-8-13(15(14)17)16(20)21-6-3/h7-9,12,19H,4-6,10-11,17H2,1-3H3
InChIKeyRFWXHBUBTTWNLP-UHFFFAOYSA-N
XLogP2.43
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
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CID 115545578
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
1-N-(2-methoxyethyl)-3-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 114041232
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545575
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115545135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate (CID 115545495) is ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate is CCOC(=O)c1cccc(N(CCO)C(CC)CC)c1N.
What is the InChIKey of ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
The InChIKey is RFWXHBUBTTWNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-12(5-2)18(10-11-19)14-9-7-8-13(15(14)17)16(20)21-6-3/h7-9,12,19H,4-6,10-11,17H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate?
ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate has a molecular weight of 294.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate is sourced from PubChem (CID 115545495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).