3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate

C14H22N2O3 — CID 114526416

IUPAC3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCN(C)C)cc1N
InChIInChI=1S/C14H22N2O3/c1-4-18-13-7-6-11(10-12(13)15)14(17)19-9-5-8-16(2)3/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyQRGFUMQZGQXQKF-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.78
Rot. Bonds7

About 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate

3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate (PubChem CID 114526416) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
PubChem CID114526416
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCCN(C)C)cc1N
InChIInChI=1S/C14H22N2O3/c1-4-18-13-7-6-11(10-12(13)15)14(17)19-9-5-8-16(2)3/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyQRGFUMQZGQXQKF-UHFFFAOYSA-N
XLogP1.78
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
2-methylpropyl 3-amino-4-[2-(dimethylamino)ethoxy]benzoate
CID 82057399
3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
CID 53347168
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
3-amino-4-ethoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61127519
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
2-pyrazol-1-ylethyl 3-amino-4-ethoxybenzoate
CID 61494765
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate?
The IUPAC name of 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate (CID 114526416) is 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCCCN(C)C)cc1N.
What is the InChIKey of 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate?
The InChIKey is QRGFUMQZGQXQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-18-13-7-6-11(10-12(13)15)14(17)19-9-5-8-16(2)3/h6-7,10H,4-5,8-9,15H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate?
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate has a molecular weight of 266.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 114526416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).