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

C14H17N3O — CID 117360432

IUPAC3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)cc2)no1
InChIInChI=1S/C14H17N3O/c15-14-9-13(16-18-14)12-5-3-11(4-6-12)10-17-7-1-2-8-17/h3-6,9H,1-2,7-8,10,15H2
InChIKeyXEZPTFVHRQDIJA-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.52
Rot. Bonds3

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

3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine (PubChem CID 117360432) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
PubChem CID117360432
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc(CN3CCCC3)cc2)no1
InChIInChI=1S/C14H17N3O/c15-14-9-13(16-18-14)12-5-3-11(4-6-12)10-17-7-1-2-8-17/h3-6,9H,1-2,7-8,10,15H2
InChIKeyXEZPTFVHRQDIJA-UHFFFAOYSA-N
XLogP2.52
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(piperazin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
CID 117399583
3-[4-(2-piperidin-1-ylethyl)phenyl]-1,2-oxazol-5-amine
CID 117431597
3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine
CID 117445201
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
3-[4-(piperidin-1-ylmethyl)phenyl]-1,2-thiazole
CID 138045615
3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 24617569
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
1-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851270
5-methyl-3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2,4-oxadiazole
CID 11681282
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine (CID 117360432) is 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine is Nc1cc(-c2ccc(CN3CCCC3)cc2)no1.
What is the InChIKey of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
The InChIKey is XEZPTFVHRQDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-14-9-13(16-18-14)12-5-3-11(4-6-12)10-17-7-1-2-8-17/h3-6,9H,1-2,7-8,10,15H2.
What are the key properties of 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine?
3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine has a molecular weight of 243.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117360432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).