3-(dimethylamino)propyl 3-aminobenzoate

C12H18N2O2 — CID 114526412

IUPAC3-(dimethylamino)propyl 3-aminobenzoate
SMILESCN(C)CCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-14(2)7-4-8-16-12(15)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3
InChIKeyNVVDJBSIUFLKJF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.38
Rot. Bonds5

About 3-(dimethylamino)propyl 3-aminobenzoate

3-(dimethylamino)propyl 3-aminobenzoate (PubChem CID 114526412) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-aminobenzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-aminobenzoate
PubChem CID114526412
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(dimethylamino)propyl 3-aminobenzoate
SMILESCN(C)CCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-14(2)7-4-8-16-12(15)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3
InChIKeyNVVDJBSIUFLKJF-UHFFFAOYSA-N
XLogP1.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
tetradecyl 3-aminobenzoate
CID 139931873
3-amino-N,N-bis[3-(dimethylamino)propyl]benzamide
CID 11404016
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
2-cyanoethyl 3-aminobenzoate
CID 163381555

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-aminobenzoate?
The IUPAC name of 3-(dimethylamino)propyl 3-aminobenzoate (CID 114526412) is 3-(dimethylamino)propyl 3-aminobenzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3-aminobenzoate?
The canonical SMILES for 3-(dimethylamino)propyl 3-aminobenzoate is CN(C)CCCOC(=O)c1cccc(N)c1.
What is the InChIKey of 3-(dimethylamino)propyl 3-aminobenzoate?
The InChIKey is NVVDJBSIUFLKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14(2)7-4-8-16-12(15)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 3-aminobenzoate?
3-(dimethylamino)propyl 3-aminobenzoate has a molecular weight of 222.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-aminobenzoate is sourced from PubChem (CID 114526412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).