ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate

C17H28N2O2 — CID 63423124

IUPACethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC(C)(C)CC(C)(C)C)ccc1N
InChIInChI=1S/C17H28N2O2/c1-7-21-15(20)13-10-12(8-9-14(13)18)19-17(5,6)11-16(2,3)4/h8-10,19H,7,11,18H2,1-6H3
InChIKeyGRMSADRWDIYOKM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate

ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate (PubChem CID 63423124) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
PubChem CID63423124
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC(C)(C)CC(C)(C)C)ccc1N
InChIInChI=1S/C17H28N2O2/c1-7-21-15(20)13-10-12(8-9-14(13)18)19-17(5,6)11-16(2,3)4/h8-10,19H,7,11,18H2,1-6H3
InChIKeyGRMSADRWDIYOKM-UHFFFAOYSA-N
XLogP4.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
CID 107637696
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547
ethyl 2-amino-5-(2,3-dichloroanilino)benzoate
CID 63425312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate (CID 63423124) is ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate is CCOC(=O)c1cc(NC(C)(C)CC(C)(C)C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate?
The InChIKey is GRMSADRWDIYOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-7-21-15(20)13-10-12(8-9-14(13)18)19-17(5,6)11-16(2,3)4/h8-10,19H,7,11,18H2,1-6H3.
What are the key properties of ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate?
ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate has a molecular weight of 292.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate is sourced from PubChem (CID 63423124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).