5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine

C14H16ClN3O — CID 117445270

IUPAC5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)on1
InChIInChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)17-19-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9H2,(H2,16,17)
InChIKeyRLZRSTLDKVFSDS-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.17
Rot. Bonds3

About 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine

5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine (PubChem CID 117445270) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine
PubChem CID117445270
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)on1
InChIInChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)17-19-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9H2,(H2,16,17)
InChIKeyRLZRSTLDKVFSDS-UHFFFAOYSA-N
XLogP3.17
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine (CID 117445270) is 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine is Nc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)on1.
What is the InChIKey of 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine?
The InChIKey is RLZRSTLDKVFSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)17-19-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9H2,(H2,16,17).
What are the key properties of 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine?
5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine has a molecular weight of 277.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 117445270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).