ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate

C16H27N3O2 — CID 61306021

IUPACethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCN(CC)CC)c(N)c1
InChIInChI=1S/C16H27N3O2/c1-4-19(5-2)11-7-10-18-15-9-8-13(12-14(15)17)16(20)21-6-3/h8-9,12,18H,4-7,10-11,17H2,1-3H3
InChIKeyRYPRCNBONQLYBF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.59
Rot. Bonds9

About ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate

ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate (PubChem CID 61306021) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
PubChem CID61306021
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCN(CC)CC)c(N)c1
InChIInChI=1S/C16H27N3O2/c1-4-19(5-2)11-7-10-18-15-9-8-13(12-14(15)17)16(20)21-6-3/h8-9,12,18H,4-7,10-11,17H2,1-3H3
InChIKeyRYPRCNBONQLYBF-UHFFFAOYSA-N
XLogP2.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
ethyl 3-amino-5-[3-(diethylamino)propylamino]thiophene-2-carboxylate
CID 103425959
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
3-amino-4-[3-(dimethylamino)propylamino]-N-ethylbenzamide
CID 83000191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate?
The IUPAC name of ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate (CID 61306021) is ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate is CCOC(=O)c1ccc(NCCCN(CC)CC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate?
The InChIKey is RYPRCNBONQLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-19(5-2)11-7-10-18-15-9-8-13(12-14(15)17)16(20)21-6-3/h8-9,12,18H,4-7,10-11,17H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate?
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate has a molecular weight of 293.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate is sourced from PubChem (CID 61306021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).