ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate

C15H24N2O2 — CID 55137191

IUPACethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)C(CC)CC)ccc1N
InChIInChI=1S/C15H24N2O2/c1-5-11(6-2)17(4)12-8-9-14(16)13(10-12)15(18)19-7-3/h8-11H,5-7,16H2,1-4H3
InChIKeyNCAGNDHNCDBXKQ-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.07
Rot. Bonds6

About ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate

ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate (PubChem CID 55137191) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
PubChem CID55137191
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Nameethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)C(CC)CC)ccc1N
InChIInChI=1S/C15H24N2O2/c1-5-11(6-2)17(4)12-8-9-14(16)13(10-12)15(18)19-7-3/h8-11H,5-7,16H2,1-4H3
InChIKeyNCAGNDHNCDBXKQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.07
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

2-amino-5-[methyl(pentan-3-yl)amino]benzamide
CID 55134579
ethyl 2-amino-5-[cyclohexyl(methyl)amino]benzoate
CID 61305640
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 2-amino-5-[ethyl(2-ethylbutyl)amino]benzoate
CID 63423704
ethyl 2-amino-5-[propan-2-yl(propyl)amino]benzoate
CID 61307358
ethyl 2-amino-5-[ethyl(2-methylpropyl)amino]benzoate
CID 61307468
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618
ethyl 2-amino-5-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79865154
ethyl 5-amino-2-[methyl(pentan-3-yl)amino]pyridine-3-carboxylate
CID 114047032
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
1-N,4-dimethyl-1-N-pentan-3-ylbenzene-1,3-diamine
CID 62910591
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate (CID 55137191) is ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate is CCOC(=O)c1cc(N(C)C(CC)CC)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate?
The InChIKey is NCAGNDHNCDBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-5-11(6-2)17(4)12-8-9-14(16)13(10-12)15(18)19-7-3/h8-11H,5-7,16H2,1-4H3.
What are the key properties of ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate?
ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[methyl(pentan-3-yl)amino]benzoate is sourced from PubChem (CID 55137191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).