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

C14H16ClN3O — CID 117445201

IUPAC3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)no1
InChIInChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)19-17-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9,16H2
InChIKeyQUKQZKIGLWNYLT-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.17
Rot. Bonds3

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

3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine (PubChem CID 117445201) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
PubChem CID117445201
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)no1
InChIInChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)19-17-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9,16H2
InChIKeyQUKQZKIGLWNYLT-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 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine (CID 117445201) is 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine is Nc1cc(-c2ccc(CN3CCCC3)c(Cl)c2)no1.
What is the InChIKey of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The InChIKey is QUKQZKIGLWNYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c15-12-7-10(13-8-14(16)19-17-13)3-4-11(12)9-18-5-1-2-6-18/h3-4,7-8H,1-2,5-6,9,16H2.
What are the key properties of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-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 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117445201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).