ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate

C17H28N2O2 — CID 63423618

IUPACethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
SMILESCCCCN(c1ccc(N)c(C(=O)OCC)c1)C(C)CC
InChIInChI=1S/C17H28N2O2/c1-5-8-11-19(13(4)6-2)14-9-10-16(18)15(12-14)17(20)21-7-3/h9-10,12-13H,5-8,11,18H2,1-4H3
InChIKeyYNMIJZPFSQAPIU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds8

About ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate

ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate (PubChem CID 63423618) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
PubChem CID63423618
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
SMILESCCCCN(c1ccc(N)c(C(=O)OCC)c1)C(C)CC
InChIInChI=1S/C17H28N2O2/c1-5-8-11-19(13(4)6-2)14-9-10-16(18)15(12-14)17(20)21-7-3/h9-10,12-13H,5-8,11,18H2,1-4H3
InChIKeyYNMIJZPFSQAPIU-UHFFFAOYSA-N
XLogP3.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
CID 55137191
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
ethyl 2-amino-5-[ethyl(2-ethylbutyl)amino]benzoate
CID 63423704
ethyl 2-amino-5-[cyclohexyl(methyl)amino]benzoate
CID 61305640
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79865154
3-amino-4-[butan-2-yl(butyl)amino]-N,N-dimethylbenzamide
CID 82992945
4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
CID 55038784
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate (CID 63423618) is ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate is CCCCN(c1ccc(N)c(C(=O)OCC)c1)C(C)CC.
What is the InChIKey of ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate?
The InChIKey is YNMIJZPFSQAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-8-11-19(13(4)6-2)14-9-10-16(18)15(12-14)17(20)21-7-3/h9-10,12-13H,5-8,11,18H2,1-4H3.
What are the key properties of ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate?
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate has a molecular weight of 292.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate is sourced from PubChem (CID 63423618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).