3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C13H15ClN4O — CID 116806728

IUPAC3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(N3CCCC3)no2)c1
InChIInChI=1S/C13H15ClN4O/c14-10-4-3-5-11(8-10)15-9-12-16-13(17-19-12)18-6-1-2-7-18/h3-5,8,15H,1-2,6-7,9H2
InChIKeyFHQCONXBQWIVAX-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.94
Rot. Bonds4

About 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 116806728) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID116806728
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(N3CCCC3)no2)c1
InChIInChI=1S/C13H15ClN4O/c14-10-4-3-5-11(8-10)15-9-12-16-13(17-19-12)18-6-1-2-7-18/h3-5,8,15H,1-2,6-7,9H2
InChIKeyFHQCONXBQWIVAX-UHFFFAOYSA-N
XLogP2.94
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylamino]phenol
CID 116806831
3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837591
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
N-[3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]aniline
CID 116806613
5-[(3-chloroanilino)methyl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102791051
N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
CID 65137156
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402
N-[(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 116807158
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
3-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 133282203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 116806728) is 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Clc1cccc(NCc2nc(N3CCCC3)no2)c1.
What is the InChIKey of 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is FHQCONXBQWIVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-10-4-3-5-11(8-10)15-9-12-16-13(17-19-12)18-6-1-2-7-18/h3-5,8,15H,1-2,6-7,9H2.
What are the key properties of 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 278.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 116806728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).