4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline

C14H19N3O — CID 24828602

IUPAC4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESNc1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1
InChIInChI=1S/C14H19N3O/c15-12-5-3-11(4-6-12)14-16-13(10-18-14)9-17-7-1-2-8-17/h3-6,13H,1-2,7-10,15H2/t13-/m0/s1
InChIKeyKEKQCMGHRUEMGD-ZDUSSCGKSA-N
MW245.33 g/mol
LogP1.51
Rot. Bonds3

About 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline

4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline (PubChem CID 24828602) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline.

Molecular Properties

Compound Name4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
PubChem CID24828602
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
SMILESNc1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1
InChIInChI=1S/C14H19N3O/c15-12-5-3-11(4-6-12)14-16-13(10-18-14)9-17-7-1-2-8-17/h3-6,13H,1-2,7-10,15H2/t13-/m0/s1
InChIKeyKEKQCMGHRUEMGD-ZDUSSCGKSA-N
XLogP1.51
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The IUPAC name of 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline (CID 24828602) is 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline.
What is the SMILES notation for 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The canonical SMILES for 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline is Nc1ccc(C2=N[C@@H](CN3CCCC3)CO2)cc1.
What is the InChIKey of 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline?
The InChIKey is KEKQCMGHRUEMGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O/c15-12-5-3-11(4-6-12)14-16-13(10-18-14)9-17-7-1-2-8-17/h3-6,13H,1-2,7-10,15H2/t13-/m0/s1.
What are the key properties of 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline?
4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline has a molecular weight of 245.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline is sourced from PubChem (CID 24828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).