N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine

C16H22N4O — CID 120842104

IUPACN,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCN(C)Cc1ccc(-c2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C16H22N4O/c1-20(2)11-12-3-5-14(6-4-12)16-18-15(21-19-16)9-13-7-8-17-10-13/h3-6,13,17H,7-11H2,1-2H3
InChIKeyQSGVYKXFVUYEGQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.95
Rot. Bonds5

About N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine

N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine (PubChem CID 120842104) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
PubChem CID120842104
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESCN(C)Cc1ccc(-c2noc(CC3CCNC3)n2)cc1
InChIInChI=1S/C16H22N4O/c1-20(2)11-12-3-5-14(6-4-12)16-18-15(21-19-16)9-13-7-8-17-10-13/h3-6,13,17H,7-11H2,1-2H3
InChIKeyQSGVYKXFVUYEGQ-UHFFFAOYSA-N
XLogP1.95
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine (CID 120842104) is N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine is CN(C)Cc1ccc(-c2noc(CC3CCNC3)n2)cc1.
What is the InChIKey of N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The InChIKey is QSGVYKXFVUYEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20(2)11-12-3-5-14(6-4-12)16-18-15(21-19-16)9-13-7-8-17-10-13/h3-6,13,17H,7-11H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine has a molecular weight of 286.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 120842104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).