3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate

C16H24N2O2 — CID 102706208

IUPAC3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCCN2CCCC2)cc1N
InChIInChI=1S/C16H24N2O2/c1-12-10-13(2)15(17)11-14(12)16(19)20-9-5-8-18-6-3-4-7-18/h10-11H,3-9,17H2,1-2H3
InChIKeyHBFFYWPUSOXXLK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.53
Rot. Bonds5

About 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate

3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706208) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706208
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCCN2CCCC2)cc1N
InChIInChI=1S/C16H24N2O2/c1-12-10-13(2)15(17)11-14(12)16(19)20-9-5-8-18-6-3-4-7-18/h10-11H,3-9,17H2,1-2H3
InChIKeyHBFFYWPUSOXXLK-UHFFFAOYSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.53
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'}

Analyze 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152
2-(1-methylpiperidin-2-yl)ethyl 5-amino-2,4-dimethylbenzoate
CID 107913432
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate (CID 102706208) is 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCCCN2CCCC2)cc1N.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is HBFFYWPUSOXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-10-13(2)15(17)11-14(12)16(19)20-9-5-8-18-6-3-4-7-18/h10-11H,3-9,17H2,1-2H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate?
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).